3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile

C40H35N3 — CID 140903192

IUPAC3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)cc1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccccc2)c1
InChIInChI=1S/C40H35N3/c1-39(2,3)29-15-19-37-33(23-29)34-24-30(40(4,5)6)16-20-38(34)43(37)36-18-14-28(22-32(36)27-11-9-8-10-12-27)31-21-26(25-41)13-17-35(31)42-7/h8-24H,1-6H3
InChIKeyNVFCHECTTXASRY-UHFFFAOYSA-N
MW557.74 g/mol
LogP11.14
Rot. Bonds3

About 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile

3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile (PubChem CID 140903192) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile
PubChem CID140903192
Molecular FormulaC40H35N3
Molecular Weight557.74 g/mol
Exact Mass557.28
IUPAC Name3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)cc1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccccc2)c1
InChIInChI=1S/C40H35N3/c1-39(2,3)29-15-19-37-33(23-29)34-24-30(40(4,5)6)16-20-38(34)43(37)36-18-14-28(22-32(36)27-11-9-8-10-12-27)31-21-26(25-41)13-17-35(31)42-7/h8-24H,1-6H3
InChIKeyNVFCHECTTXASRY-UHFFFAOYSA-N
XLogP11.14
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 511.14
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

2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170665109
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-[2-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035208
3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035973
4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 166831232
9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 162472052
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 138515731
3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 154603206
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile
CID 140877338
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 162681299
3-(3,6-diphenylcarbazol-9-yl)-4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664824
4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 161491172
9-[2-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155603633

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile?
The IUPAC name of 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile (CID 140903192) is 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile.
What is the SMILES notation for 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile?
The canonical SMILES for 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)cc1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccccc2)c1.
What is the InChIKey of 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile?
The InChIKey is NVFCHECTTXASRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3/c1-39(2,3)29-15-19-37-33(23-29)34-24-30(40(4,5)6)16-20-38(34)43(37)36-18-14-28(22-32(36)27-11-9-8-10-12-27)31-21-26(25-41)13-17-35(31)42-7/h8-24H,1-6H3.
What are the key properties of 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile?
3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile has a molecular weight of 557.74 g/mol, XLogP of 11.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140903192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).