9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile

C118H76N12 — CID 158059116

IUPAC9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(C(C)(C)C)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(C(C)(C)C)cc3)c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(C)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C62H44N6.C56H32N6/c1-61(2,3)41-15-11-39(12-16-41)59-47-23-21-46(68-56-26-10-38(36-64)30-50(56)52-32-44(66-8)20-28-58(52)68)34-54(47)60(40-13-17-42(18-14-40)62(4,5)6)48-24-22-45(33-53(48)59)67-55-25-9-37(35-63)29-49(55)51-31-43(65-7)19-27-57(51)67;1-33-5-11-37(12-6-33)55-43-19-17-42(62-52-22-10-36(32-58)26-46(52)48-28-40(60-4)16-24-54(48)62)30-50(43)56(38-13-7-34(2)8-14-38)44-20-18-41(29-49(44)55)61-51-21-9-35(31-57)25-45(51)47-27-39(59-3)15-23-53(47)61/h9-34H,1-6H3;5-30H,1-2H3
InChIKeyFKKSLLHQMUIVML-UHFFFAOYSA-N
MW1661.99 g/mol
LogP31.94
Rot. Bonds8

About 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile

9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 158059116) has the molecular formula C118H76N12 and a molecular weight of 1661.99 g/mol. Its IUPAC name is 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
PubChem CID158059116
Molecular FormulaC118H76N12
Molecular Weight1661.99 g/mol
Exact Mass1660.63
IUPAC Name9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(C(C)(C)C)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(C(C)(C)C)cc3)c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(C)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C62H44N6.C56H32N6/c1-61(2,3)41-15-11-39(12-16-41)59-47-23-21-46(68-56-26-10-38(36-64)30-50(56)52-32-44(66-8)20-28-58(52)68)34-54(47)60(40-13-17-42(18-14-40)62(4,5)6)48-24-22-45(33-53(48)59)67-55-25-9-37(35-63)29-49(55)51-31-43(65-7)19-27-57(51)67;1-33-5-11-37(12-6-33)55-43-19-17-42(62-52-22-10-36(32-58)26-46(52)48-28-40(60-4)16-24-54(48)62)30-50(43)56(38-13-7-34(2)8-14-38)44-20-18-41(29-49(44)55)61-51-21-9-35(31-57)25-45(51)47-27-39(59-3)15-23-53(47)61/h9-34H,1-6H3;5-30H,1-2H3
InChIKeyFKKSLLHQMUIVML-UHFFFAOYSA-N
XLogP31.94
TPSA132.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001661.99
LogP ≤ 531.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile with MolForge

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Related Compounds

9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-(4-fluorophenyl)phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-10-[4-(4-cyanophenyl)phenyl]-9-[4-(4-isocyanophenyl)phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 159382182
4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile
CID 89064691
9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile
CID 89064680
4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole
CID 158320398
4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-(4-fluorophenyl)phenyl]anthracen-2-yl]-3,6-difluorocarbazole;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole
CID 159128300
9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
CID 162022797
4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile;[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-(4-trimethylsilylphenyl)anthracen-9-yl]phenyl]-trimethylsilane;9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(4-fluorophenyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 161443679
9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 59357250
9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(4-tert-butylphenyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole;9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(4-methylphenyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole;9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis[4-(trifluoromethyl)phenyl]anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 158118033
7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile
CID 158431195
2-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;3-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;6-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile;7-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile
CID 162155580
9-[3-cyano-4-[4-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336350

Frequently Asked Questions

What is the IUPAC name of 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile (CID 158059116) is 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(C(C)(C)C)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(C(C)(C)C)cc3)c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(C)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(C)cc3)c2c1.
What is the InChIKey of 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The InChIKey is FKKSLLHQMUIVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N6.C56H32N6/c1-61(2,3)41-15-11-39(12-16-41)59-47-23-21-46(68-56-26-10-38(36-64)30-50(56)52-32-44(66-8)20-28-58(52)68)34-54(47)60(40-13-17-42(18-14-40)62(4,5)6)48-24-22-45(33-53(48)59)67-55-25-9-37(35-63)29-49(55)51-31-43(65-7)19-27-57(51)67;1-33-5-11-37(12-6-33)55-43-19-17-42(62-52-22-10-36(32-58)26-46(52)48-28-40(60-4)16-24-54(48)62)30-50(43)56(38-13-7-34(2)8-14-38)44-20-18-41(29-49(44)55)61-51-21-9-35(31-57)25-45(51)47-27-39(59-3)15-23-53(47)61/h9-34H,1-6H3;5-30H,1-2H3.
What are the key properties of 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?
9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 1661.99 g/mol, XLogP of 31.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 158059116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).