12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile

C127H75N13OS — CID 160716800

IUPAC12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)c1.[C-]#[N+]c1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)c1
InChIInChI=1S/C46H28N4.C41H24N4O.C40H23N5S/c47-29-30-11-10-12-33(25-30)38-28-46(48-41-18-7-4-15-35(38)41)50-43-20-9-6-17-37(43)40-27-32(22-24-45(40)50)31-21-23-44-39(26-31)36-16-5-8-19-42(36)49(44)34-13-2-1-3-14-34;1-42-29-15-9-13-27(23-29)36-25-35(26-11-3-2-4-12-26)43-41(44-36)28-14-10-16-30(24-28)45-37-19-7-5-17-31(37)33-21-22-34-32-18-6-8-20-38(32)46-40(34)39(33)45;1-41-28-15-9-13-26(23-28)39-42-38(25-11-3-2-4-12-25)43-40(44-39)27-14-10-16-29(24-27)45-34-19-7-5-17-30(34)32-21-22-33-31-18-6-8-20-35(31)46-37(33)36(32)45/h1-28H;2-25H;2-24H
InChIKeyRSOPFUNJLWMGSA-UHFFFAOYSA-N
MW1831.15 g/mol
LogP33.55
Rot. Bonds12

About 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile

12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile (PubChem CID 160716800) has the molecular formula C127H75N13OS and a molecular weight of 1831.15 g/mol. Its IUPAC name is 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile
PubChem CID160716800
Molecular FormulaC127H75N13OS
Molecular Weight1831.15 g/mol
Exact Mass1829.59
IUPAC Name12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)c1.[C-]#[N+]c1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)c1
InChIInChI=1S/C46H28N4.C41H24N4O.C40H23N5S/c47-29-30-11-10-12-33(25-30)38-28-46(48-41-18-7-4-15-35(38)41)50-43-20-9-6-17-37(43)40-27-32(22-24-45(40)50)31-21-23-44-39(26-31)36-16-5-8-19-42(36)49(44)34-13-2-1-3-14-34;1-42-29-15-9-13-27(23-29)36-25-35(26-11-3-2-4-12-26)43-41(44-36)28-14-10-16-30(24-28)45-37-19-7-5-17-31(37)33-21-22-34-32-18-6-8-20-38(32)46-40(34)39(33)45;1-41-28-15-9-13-26(23-28)39-42-38(25-11-3-2-4-12-25)43-40(44-39)27-14-10-16-29(24-27)45-34-19-7-5-17-30(34)32-21-22-33-31-18-6-8-20-35(31)46-37(33)36(32)45/h1-28H;2-25H;2-24H
InChIKeyRSOPFUNJLWMGSA-UHFFFAOYSA-N
XLogP33.55
TPSA142.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001831.15
LogP ≤ 533.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile with MolForge

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Related Compounds

3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[3-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile;4-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[3-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile;12-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165033912
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-4-yl]benzonitrile
CID 158227844
3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 159731201
12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 157438203
3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 162115023
3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(2-dibenzofuran-4-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(2-dibenzothiophen-4-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 159560310
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 165076268
2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-(3-cyanophenyl)benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(3-cyanophenyl)benzonitrile;2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyanophenyl)benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(3-cyanophenyl)benzonitrile;2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile;2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile;4-(3-isocyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-(3-isocyanophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 162158216
15-phenyl-11-(4-phenylquinolin-2-yl)-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;11-phenyl-15-[3-(4-phenylquinolin-2-yl)phenyl]-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;11-phenyl-15-[4-(4-phenylquinolin-2-yl)phenyl]-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 159376576
9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-phenyl-18-(4-phenylquinazolin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 162125206
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[2,3-a]carbazole;5-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-c]carbazole;5-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 159569396
12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166953083

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile?
The IUPAC name of 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile (CID 160716800) is 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile?
The canonical SMILES for 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)c1.[C-]#[N+]c1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)c1.
What is the InChIKey of 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile?
The InChIKey is RSOPFUNJLWMGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4.C41H24N4O.C40H23N5S/c47-29-30-11-10-12-33(25-30)38-28-46(48-41-18-7-4-15-35(38)41)50-43-20-9-6-17-37(43)40-27-32(22-24-45(40)50)31-21-23-44-39(26-31)36-16-5-8-19-42(36)49(44)34-13-2-1-3-14-34;1-42-29-15-9-13-27(23-29)36-25-35(26-11-3-2-4-12-26)43-41(44-36)28-14-10-16-30(24-28)45-37-19-7-5-17-31(37)33-21-22-34-32-18-6-8-20-38(32)46-40(34)39(33)45;1-41-28-15-9-13-26(23-28)39-42-38(25-11-3-2-4-12-25)43-40(44-39)27-14-10-16-29(24-27)45-34-19-7-5-17-30(34)32-21-22-33-31-18-6-8-20-35(31)46-37(33)36(32)45/h1-28H;2-25H;2-24H.
What are the key properties of 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile?
12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile has a molecular weight of 1831.15 g/mol, XLogP of 33.55, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 160716800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).