3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole

C221H165N15 — CID 158068420

IUPAC3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc(-c3ccccc3)c1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(-c3ccccc3)c1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C66H55N3.C60H51N3.C48H29N5.C47H30N4/c1-65(2,3)51-39-55(46-29-17-9-18-30-46)62-57(41-51)58-42-52(66(4,5)6)40-56(47-31-19-10-20-32-47)63(58)69(62)61-53(44-25-13-7-14-26-44)37-50(38-54(61)45-27-15-8-16-28-45)60-43-59(48-33-21-11-22-34-48)67-64(68-60)49-35-23-12-24-36-49;1-59(2,3)46-32-33-55-51(36-46)52-38-47(60(4,5)6)37-50(42-26-16-9-17-27-42)57(52)63(55)56-48(40-22-12-7-13-23-40)34-45(35-49(56)41-24-14-8-15-25-41)54-39-53(43-28-18-10-19-29-43)61-58(62-54)44-30-20-11-21-31-44;1-49-37-23-25-45-41(29-37)42-30-38(50-2)24-26-46(42)53(45)47-39(32-15-7-3-8-16-32)27-36(28-40(47)33-17-9-4-10-18-33)44-31-43(34-19-11-5-12-20-34)51-48(52-44)35-21-13-6-14-22-35;1-48-37-26-27-45-41(30-37)38-24-14-15-25-44(38)51(45)46-39(32-16-6-2-7-17-32)28-36(29-40(46)33-18-8-3-9-19-33)43-31-42(34-20-10-4-11-21-34)49-47(50-43)35-22-12-5-13-23-35/h7-43H,1-6H3;7-39H,1-6H3;3-31H;2-31H
InChIKeyFLNCKQLQNIJPRD-UHFFFAOYSA-N
MW3030.86 g/mol
LogP59.48
Rot. Bonds27

About 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole

3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole (PubChem CID 158068420) has the molecular formula C221H165N15 and a molecular weight of 3030.86 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
PubChem CID158068420
Molecular FormulaC221H165N15
Molecular Weight3030.86 g/mol
Exact Mass3028.34
IUPAC Name3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc(-c3ccccc3)c1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(-c3ccccc3)c1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C66H55N3.C60H51N3.C48H29N5.C47H30N4/c1-65(2,3)51-39-55(46-29-17-9-18-30-46)62-57(41-51)58-42-52(66(4,5)6)40-56(47-31-19-10-20-32-47)63(58)69(62)61-53(44-25-13-7-14-26-44)37-50(38-54(61)45-27-15-8-16-28-45)60-43-59(48-33-21-11-22-34-48)67-64(68-60)49-35-23-12-24-36-49;1-59(2,3)46-32-33-55-51(36-46)52-38-47(60(4,5)6)37-50(42-26-16-9-17-27-42)57(52)63(55)56-48(40-22-12-7-13-23-40)34-45(35-49(56)41-24-14-8-15-25-41)54-39-53(43-28-18-10-19-29-43)61-58(62-54)44-30-20-11-21-31-44;1-49-37-23-25-45-41(29-37)42-30-38(50-2)24-26-46(42)53(45)47-39(32-15-7-3-8-16-32)27-36(28-40(47)33-17-9-4-10-18-33)44-31-43(34-19-11-5-12-20-34)51-48(52-44)35-21-13-6-14-22-35;1-48-37-26-27-45-41(30-37)38-24-14-15-25-44(38)51(45)46-39(32-16-6-2-7-17-32)28-36(29-40(46)33-18-8-3-9-19-33)43-31-42(34-20-10-4-11-21-34)49-47(50-43)35-22-12-5-13-23-35/h7-43H,1-6H3;7-39H,1-6H3;3-31H;2-31H
InChIKeyFLNCKQLQNIJPRD-UHFFFAOYSA-N
XLogP59.48
TPSA135.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003030.86
LogP ≤ 559.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole with MolForge

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Related Compounds

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
1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146280540
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 158449552
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole
CID 156511681
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
2-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;2,7-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158906827
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-tert-butylcarbazole
CID 159670250
9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 158582590
4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 155656596
1,3,6-tritert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 146281225
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole (CID 158068420) is 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole is CC(C)(C)c1cc(-c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc(-c3ccccc3)c1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(-c3ccccc3)c1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.
What is the InChIKey of 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole?
The InChIKey is FLNCKQLQNIJPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55N3.C60H51N3.C48H29N5.C47H30N4/c1-65(2,3)51-39-55(46-29-17-9-18-30-46)62-57(41-51)58-42-52(66(4,5)6)40-56(47-31-19-10-20-32-47)63(58)69(62)61-53(44-25-13-7-14-26-44)37-50(38-54(61)45-27-15-8-16-28-45)60-43-59(48-33-21-11-22-34-48)67-64(68-60)49-35-23-12-24-36-49;1-59(2,3)46-32-33-55-51(36-46)52-38-47(60(4,5)6)37-50(42-26-16-9-17-27-42)57(52)63(55)56-48(40-22-12-7-13-23-40)34-45(35-49(56)41-24-14-8-15-25-41)54-39-53(43-28-18-10-19-29-43)61-58(62-54)44-30-20-11-21-31-44;1-49-37-23-25-45-41(29-37)42-30-38(50-2)24-26-46(42)53(45)47-39(32-15-7-3-8-16-32)27-36(28-40(47)33-17-9-4-10-18-33)44-31-43(34-19-11-5-12-20-34)51-48(52-44)35-21-13-6-14-22-35;1-48-37-26-27-45-41(30-37)38-24-14-15-25-44(38)51(45)46-39(32-16-6-2-7-17-32)28-36(29-40(46)33-18-8-3-9-19-33)43-31-42(34-20-10-4-11-21-34)49-47(50-43)35-22-12-5-13-23-35/h7-43H,1-6H3;7-39H,1-6H3;3-31H;2-31H.
What are the key properties of 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole?
3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole has a molecular weight of 3030.86 g/mol, XLogP of 59.48, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1,8-diphenylcarbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-1-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole is sourced from PubChem (CID 158068420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).