3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole

C266H176N18O2 — CID 158897764

IUPAC3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c(-c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c(-c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c(-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C58H38N4.C53H34N4.2C52H33N3O.C51H38N4/c1-6-20-39(21-7-1)48-36-43(58-59-50(41-24-10-3-11-25-41)38-51(60-58)42-26-12-4-13-27-42)37-49(40-22-8-2-9-23-40)56(48)62-53-33-19-17-31-47(53)55-54(62)35-34-46-45-30-16-18-32-52(45)61(57(46)55)44-28-14-5-15-29-44;1-54-43-28-30-51-47(34-43)46-31-41(36-17-7-2-8-18-36)27-29-50(46)57(51)52-44(37-19-9-3-10-20-37)32-42(33-45(52)38-21-11-4-12-22-38)53-55-48(39-23-13-5-14-24-39)35-49(56-53)40-25-15-6-16-26-40;1-5-17-34(18-6-1)42-31-38(52-53-44(36-21-9-3-10-22-36)33-45(54-52)37-23-11-4-12-24-37)32-43(35-19-7-2-8-20-35)50(42)55-46-27-15-13-26-41(46)49-47(55)30-29-40-39-25-14-16-28-48(39)56-51(40)49;1-5-17-34(18-6-1)41-29-38(52-53-45(36-21-9-3-10-22-36)33-46(54-52)37-23-11-4-12-24-37)30-42(35-19-7-2-8-20-35)51(41)55-47-27-15-13-25-39(47)43-32-50-44(31-48(43)55)40-26-14-16-28-49(40)56-50;1-51(2,3)39-25-27-47-43(31-39)44-32-40(52-4)26-28-48(44)55(47)49-41(34-17-9-5-10-18-34)29-38(30-42(49)35-19-11-6-12-20-35)50-53-45(36-21-13-7-14-22-36)33-46(54-50)37-23-15-8-16-24-37/h1-38H;2-35H;2*1-33H;5-33H,1-3H3
InChIKeyJFAYIKBJLZJMTA-UHFFFAOYSA-N
MW3656.46 g/mol
LogP70.51
Rot. Bonds32

About 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole

3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole (PubChem CID 158897764) has the molecular formula C266H176N18O2 and a molecular weight of 3656.46 g/mol. Its IUPAC name is 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
PubChem CID158897764
Molecular FormulaC266H176N18O2
Molecular Weight3656.46 g/mol
Exact Mass3653.42
IUPAC Name3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c(-c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c(-c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c(-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C58H38N4.C53H34N4.2C52H33N3O.C51H38N4/c1-6-20-39(21-7-1)48-36-43(58-59-50(41-24-10-3-11-25-41)38-51(60-58)42-26-12-4-13-27-42)37-49(40-22-8-2-9-23-40)56(48)62-53-33-19-17-31-47(53)55-54(62)35-34-46-45-30-16-18-32-52(45)61(57(46)55)44-28-14-5-15-29-44;1-54-43-28-30-51-47(34-43)46-31-41(36-17-7-2-8-18-36)27-29-50(46)57(51)52-44(37-19-9-3-10-20-37)32-42(33-45(52)38-21-11-4-12-22-38)53-55-48(39-23-13-5-14-24-39)35-49(56-53)40-25-15-6-16-26-40;1-5-17-34(18-6-1)42-31-38(52-53-44(36-21-9-3-10-22-36)33-45(54-52)37-23-11-4-12-24-37)32-43(35-19-7-2-8-20-35)50(42)55-46-27-15-13-26-41(46)49-47(55)30-29-40-39-25-14-16-28-48(39)56-51(40)49;1-5-17-34(18-6-1)41-29-38(52-53-45(36-21-9-3-10-22-36)33-46(54-52)37-23-11-4-12-24-37)30-42(35-19-7-2-8-20-35)51(41)55-47-27-15-13-25-39(47)43-32-50-44(31-48(43)55)40-26-14-16-28-49(40)56-50;1-51(2,3)39-25-27-47-43(31-39)44-32-40(52-4)26-28-48(44)55(47)49-41(34-17-9-5-10-18-34)29-38(30-42(49)35-19-11-6-12-20-35)50-53-45(36-21-13-7-14-22-36)33-46(54-50)37-23-15-8-16-24-37/h1-38H;2-35H;2*1-33H;5-33H,1-3H3
InChIKeyJFAYIKBJLZJMTA-UHFFFAOYSA-N
XLogP70.51
TPSA193.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003656.46
LogP ≤ 570.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole with MolForge

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Related Compounds

3-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diisocyanocarbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 165021282
4-[4-(3-tert-butyl-6-isocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;11-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;4-[3,5-diphenyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 165011062
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-5-phenylindolo[3,2-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 160560099
3,6-ditert-butyl-9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole;12-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole;5-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole;9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-dimethylcarbazole;9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole;5-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole;12-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-5-phenylindolo[3,2-c]carbazole
CID 158339463
2-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-(2,4,6-trimethylphenyl)carbazole;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-(2,4,6-trimethylphenyl)carbazole;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-12,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-5-phenyl-15-oxa-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-12-phenyl-15-oxa-12,24-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 161282030
24-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
CID 147840992
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
CID 153301207
3-tert-butyl-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
CID 159299447
9-[4-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-phenylcarbazole;9-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-phenylcarbazole;9-[4-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3,6-diphenylcarbazole;9-[4-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-phenylcarbazole;9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole;9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-phenylcarbazole;3,6-ditert-butyl-9-[4-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazole;3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 159376231
24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 146280335
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole;11-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;11-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole
CID 162009452
24-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 146281104

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole?
The IUPAC name of 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole (CID 158897764) is 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c(-c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c(-c4ccccc4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c(-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole?
The InChIKey is JFAYIKBJLZJMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4.C53H34N4.2C52H33N3O.C51H38N4/c1-6-20-39(21-7-1)48-36-43(58-59-50(41-24-10-3-11-25-41)38-51(60-58)42-26-12-4-13-27-42)37-49(40-22-8-2-9-23-40)56(48)62-53-33-19-17-31-47(53)55-54(62)35-34-46-45-30-16-18-32-52(45)61(57(46)55)44-28-14-5-15-29-44;1-54-43-28-30-51-47(34-43)46-31-41(36-17-7-2-8-18-36)27-29-50(46)57(51)52-44(37-19-9-3-10-20-37)32-42(33-45(52)38-21-11-4-12-22-38)53-55-48(39-23-13-5-14-24-39)35-49(56-53)40-25-15-6-16-26-40;1-5-17-34(18-6-1)42-31-38(52-53-44(36-21-9-3-10-22-36)33-45(54-52)37-23-11-4-12-24-37)32-43(35-19-7-2-8-20-35)50(42)55-46-27-15-13-26-41(46)49-47(55)30-29-40-39-25-14-16-28-48(39)56-51(40)49;1-5-17-34(18-6-1)41-29-38(52-53-45(36-21-9-3-10-22-36)33-46(54-52)37-23-11-4-12-24-37)30-42(35-19-7-2-8-20-35)51(41)55-47-27-15-13-25-39(47)43-32-50-44(31-48(43)55)40-26-14-16-28-49(40)56-50;1-51(2,3)39-25-27-47-43(31-39)44-32-40(52-4)26-28-48(44)55(47)49-41(34-17-9-5-10-18-34)29-38(30-42(49)35-19-11-6-12-20-35)50-53-45(36-21-13-7-14-22-36)33-46(54-50)37-23-15-8-16-24-37/h1-38H;2-35H;2*1-33H;5-33H,1-3H3.
What are the key properties of 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole?
3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole has a molecular weight of 3656.46 g/mol, XLogP of 70.51, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-isocyanocarbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-c]carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 158897764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).