2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

C46H38N4 — CID 122418240

IUPAC2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccc(-c3cccc4c3c3cc(C(C)(C)C)ccc3n4-c3c(C#N)cccc3C#N)cc1n2-c1ccccc1
InChIInChI=1S/C46H38N4/c1-45(2,3)32-19-22-39-37(25-32)36-21-18-29(24-42(36)49(39)34-14-8-7-9-15-34)35-16-11-17-41-43(35)38-26-33(46(4,5)6)20-23-40(38)50(41)44-30(27-47)12-10-13-31(44)28-48/h7-26H,1-6H3
InChIKeyFSWFQTTYCPYVKK-UHFFFAOYSA-N
MW646.84 g/mol
LogP11.89
Rot. Bonds3

About 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 122418240) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
PubChem CID122418240
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccc(-c3cccc4c3c3cc(C(C)(C)C)ccc3n4-c3c(C#N)cccc3C#N)cc1n2-c1ccccc1
InChIInChI=1S/C46H38N4/c1-45(2,3)32-19-22-39-37(25-32)36-21-18-29(24-42(36)49(39)34-14-8-7-9-15-34)35-16-11-17-41-43(35)38-26-33(46(4,5)6)20-23-40(38)50(41)44-30(27-47)12-10-13-31(44)28-48/h7-26H,1-6H3
InChIKeyFSWFQTTYCPYVKK-UHFFFAOYSA-N
XLogP11.89
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
CID 157192825
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 118927648
3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159380122
2-methyl-3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414448
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
5-[5-(6,9-diphenylcarbazol-2-yl)-3-phenylcarbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418251
5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159576934
2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489
3-(9-methylcarbazol-3-yl)-9-phenyl-5-(9-phenylcarbazol-2-yl)carbazole
CID 126630361
9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176824256
2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile
CID 126582573
2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
CID 161165462

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 122418240) is 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1ccc(-c3cccc4c3c3cc(C(C)(C)C)ccc3n4-c3c(C#N)cccc3C#N)cc1n2-c1ccccc1.
What is the InChIKey of 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The InChIKey is FSWFQTTYCPYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-45(2,3)32-19-22-39-37(25-32)36-21-18-29(24-42(36)49(39)34-14-8-7-9-15-34)35-16-11-17-41-43(35)38-26-33(46(4,5)6)20-23-40(38)50(41)44-30(27-47)12-10-13-31(44)28-48/h7-26H,1-6H3.
What are the key properties of 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 646.84 g/mol, XLogP of 11.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 122418240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).