9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole

C73H52N4 — CID 159302498

IUPAC9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
SMILES[C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(-c5ccccc5C)cc4c4cc(-c5ccccc5C)ccc43)c2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4ccccc4C)cc3c3cc(-c4ccccc4C)ccc32)c(C)c1
InChIInChI=1S/C73H52N4/c1-45-18-8-12-22-55(45)50-30-36-66-61(41-50)62-42-51(56-23-13-9-19-46(56)2)31-37-67(62)76(66)70-28-16-26-60(59-35-34-54(74-6)40-49(59)5)72(70)73-65(75-7)27-17-29-71(73)77-68-38-32-52(57-24-14-10-20-47(57)3)43-63(68)64-44-53(33-39-69(64)77)58-25-15-11-21-48(58)4/h8-44H,1-5H3
InChIKeyYSVQKOMOTKWQFT-UHFFFAOYSA-N
MW985.25 g/mol
LogP20.53
Rot. Bonds8

About 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole

9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole (PubChem CID 159302498) has the molecular formula C73H52N4 and a molecular weight of 985.25 g/mol. Its IUPAC name is 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole.

Molecular Properties

Compound Name9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
PubChem CID159302498
Molecular FormulaC73H52N4
Molecular Weight985.25 g/mol
Exact Mass984.42
IUPAC Name9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
SMILES[C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(-c5ccccc5C)cc4c4cc(-c5ccccc5C)ccc43)c2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4ccccc4C)cc3c3cc(-c4ccccc4C)ccc32)c(C)c1
InChIInChI=1S/C73H52N4/c1-45-18-8-12-22-55(45)50-30-36-66-61(41-50)62-42-51(56-23-13-9-19-46(56)2)31-37-67(62)76(66)70-28-16-26-60(59-35-34-54(74-6)40-49(59)5)72(70)73-65(75-7)27-17-29-71(73)77-68-38-32-52(57-24-14-10-20-47(57)3)43-63(68)64-44-53(33-39-69(64)77)58-25-15-11-21-48(58)4/h8-44H,1-5H3
InChIKeyYSVQKOMOTKWQFT-UHFFFAOYSA-N
XLogP20.53
TPSA18.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.25
LogP ≤ 520.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
CID 159953116
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 161019877
4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159884124
2-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-5-methylbenzonitrile
CID 162054405
4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 159537688
3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole
CID 159181024
4-[4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3-[2-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161077006
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 154603135
4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 161184539
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
4-[4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161184541
4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 158238706

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole?
The IUPAC name of 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole (CID 159302498) is 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole.
What is the SMILES notation for 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole?
The canonical SMILES for 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole is [C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(-c5ccccc5C)cc4c4cc(-c5ccccc5C)ccc43)c2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4ccccc4C)cc3c3cc(-c4ccccc4C)ccc32)c(C)c1.
What is the InChIKey of 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole?
The InChIKey is YSVQKOMOTKWQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H52N4/c1-45-18-8-12-22-55(45)50-30-36-66-61(41-50)62-42-51(56-23-13-9-19-46(56)2)31-37-67(62)76(66)70-28-16-26-60(59-35-34-54(74-6)40-49(59)5)72(70)73-65(75-7)27-17-29-71(73)77-68-38-32-52(57-24-14-10-20-47(57)3)43-63(68)64-44-53(33-39-69(64)77)58-25-15-11-21-48(58)4/h8-44H,1-5H3.
What are the key properties of 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole?
9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole has a molecular weight of 985.25 g/mol, XLogP of 20.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole is sourced from PubChem (CID 159302498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).