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

C81H68N4 — CID 161019877

IUPAC9-[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
SMILES[C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4cc(-c5c(C)cc(C)cc5C)ccc43)c2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1
InChIInChI=1S/C81H68N4/c1-45-32-50(6)76(51(7)33-45)58-22-28-70-65(41-58)66-42-59(77-52(8)34-46(2)35-53(77)9)23-29-71(66)84(70)74-20-16-18-64(63-27-26-62(82-14)40-49(63)5)80(74)81-69(83-15)19-17-21-75(81)85-72-30-24-60(78-54(10)36-47(3)37-55(78)11)43-67(72)68-44-61(25-31-73(68)85)79-56(12)38-48(4)39-57(79)13/h16-44H,1-13H3
InChIKeyXSVSSIHJYNBVNK-UHFFFAOYSA-N
MW1097.46 g/mol
LogP22.99
Rot. Bonds8

About 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

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 (PubChem CID 161019877) has the molecular formula C81H68N4 and a molecular weight of 1097.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID161019877
Molecular FormulaC81H68N4
Molecular Weight1097.46 g/mol
Exact Mass1096.54
IUPAC Name9-[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
SMILES[C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4cc(-c5c(C)cc(C)cc5C)ccc43)c2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1
InChIInChI=1S/C81H68N4/c1-45-32-50(6)76(51(7)33-45)58-22-28-70-65(41-58)66-42-59(77-52(8)34-46(2)35-53(77)9)23-29-71(66)84(70)74-20-16-18-64(63-27-26-62(82-14)40-49(63)5)80(74)81-69(83-15)19-17-21-75(81)85-72-30-24-60(78-54(10)36-47(3)37-55(78)11)43-67(72)68-44-61(25-31-73(68)85)79-56(12)38-48(4)39-57(79)13/h16-44H,1-13H3
InChIKeyXSVSSIHJYNBVNK-UHFFFAOYSA-N
XLogP22.99
TPSA18.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.46
LogP ≤ 522.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 154603135
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
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-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159884124
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
9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
CID 159969988
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 157206329
9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 160652858
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4cc(-c5c(C)cc(C)cc5C)ccc43)c2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1.
What is the InChIKey of 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?
The InChIKey is XSVSSIHJYNBVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H68N4/c1-45-32-50(6)76(51(7)33-45)58-22-28-70-65(41-58)66-42-59(77-52(8)34-46(2)35-53(77)9)23-29-71(66)84(70)74-20-16-18-64(63-27-26-62(82-14)40-49(63)5)80(74)81-69(83-15)19-17-21-75(81)85-72-30-24-60(78-54(10)36-47(3)37-55(78)11)43-67(72)68-44-61(25-31-73(68)85)79-56(12)38-48(4)39-57(79)13/h16-44H,1-13H3.
What are the key properties of 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?
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 has a molecular weight of 1097.46 g/mol, XLogP of 22.99, 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(2,4,6-trimethylphenyl)carbazol-9-yl]-6-(4-isocyano-2-methylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 161019877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).