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

C77H60N4 — CID 161184541

IUPAC4-[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
SMILES[C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1cc(-c2ccc(C#N)cc2C)ccc1-n1c2ccc(-c3ccc(C)cc3C)cc2c2cc(-c3ccc(C)cc3C)ccc21
InChIInChI=1S/C77H60N4/c1-45-14-24-60(49(5)34-45)55-19-29-71-65(39-55)66-40-56(61-25-15-46(2)35-50(61)6)20-30-72(66)80(71)75-33-23-59(64-28-18-54(44-78)38-53(64)9)43-69(75)77-70(79-10)12-11-13-76(77)81-73-31-21-57(62-26-16-47(3)36-51(62)7)41-67(73)68-42-58(22-32-74(68)81)63-27-17-48(4)37-52(63)8/h11-43H,1-9H3
InChIKeyQMUOACPNDUDCCC-UHFFFAOYSA-N
MW1041.35 g/mol
LogP21.08
Rot. Bonds8

About 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

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 (PubChem CID 161184541) has the molecular formula C77H60N4 and a molecular weight of 1041.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID161184541
Molecular FormulaC77H60N4
Molecular Weight1041.35 g/mol
Exact Mass1040.48
IUPAC Name4-[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
SMILES[C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1cc(-c2ccc(C#N)cc2C)ccc1-n1c2ccc(-c3ccc(C)cc3C)cc2c2cc(-c3ccc(C)cc3C)ccc21
InChIInChI=1S/C77H60N4/c1-45-14-24-60(49(5)34-45)55-19-29-71-65(39-55)66-40-56(61-25-15-46(2)35-50(61)6)20-30-72(66)80(71)75-33-23-59(64-28-18-54(44-78)38-53(64)9)43-69(75)77-70(79-10)12-11-13-76(77)81-73-31-21-57(62-26-16-47(3)36-51(62)7)41-67(73)68-42-58(22-32-74(68)81)63-27-17-48(4)37-52(63)8/h11-43H,1-9H3
InChIKeyQMUOACPNDUDCCC-UHFFFAOYSA-N
XLogP21.08
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.35
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 161491172
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-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526356
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159509420
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936
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
9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(3,5-dimethylphenyl)carbazole;9-[2-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole;4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile;4-[9-[3-isocyano-2-[2-[3-(4-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 161018291
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cccc(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1cc(-c2ccc(C#N)cc2C)ccc1-n1c2ccc(-c3ccc(C)cc3C)cc2c2cc(-c3ccc(C)cc3C)ccc21.
What is the InChIKey of 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?
The InChIKey is QMUOACPNDUDCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60N4/c1-45-14-24-60(49(5)34-45)55-19-29-71-65(39-55)66-40-56(61-25-15-46(2)35-50(61)6)20-30-72(66)80(71)75-33-23-59(64-28-18-54(44-78)38-53(64)9)43-69(75)77-70(79-10)12-11-13-76(77)81-73-31-21-57(62-26-16-47(3)36-51(62)7)41-67(73)68-42-58(22-32-74(68)81)63-27-17-48(4)37-52(63)8/h11-43H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 1041.35 g/mol, XLogP of 21.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161184541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).