2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile

C59H49N5O — CID 155417163

IUPAC2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile
SMILESCC(C)(C)c1ccc(N(C2=C(C#N)CC=C(n3c4ccc(-n5c6c(c7ccccc75)C=CCC6)cc4c4c5oc6ccccc6c5ccc43)C(C#N)=C2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C59H49N5O/c1-58(2,3)39-20-24-41(25-21-39)62(42-26-22-40(23-27-42)59(4,5)6)54-33-38(36-61)49(30-19-37(54)35-60)64-52-31-28-43(63-50-16-10-7-13-44(50)45-14-8-11-17-51(45)63)34-48(52)56-53(64)32-29-47-46-15-9-12-18-55(46)65-57(47)56/h7-10,12-16,18,20-34H,11,17,19H2,1-6H3
InChIKeyVPCMXOVOUHXHII-UHFFFAOYSA-N
MW844.07 g/mol
LogP15.50
Rot. Bonds5

About 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile

2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile (PubChem CID 155417163) has the molecular formula C59H49N5O and a molecular weight of 844.07 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile
PubChem CID155417163
Molecular FormulaC59H49N5O
Molecular Weight844.07 g/mol
Exact Mass843.39
IUPAC Name2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile
SMILESCC(C)(C)c1ccc(N(C2=C(C#N)CC=C(n3c4ccc(-n5c6c(c7ccccc75)C=CCC6)cc4c4c5oc6ccccc6c5ccc43)C(C#N)=C2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C59H49N5O/c1-58(2,3)39-20-24-41(25-21-39)62(42-26-22-40(23-27-42)59(4,5)6)54-33-38(36-61)49(30-19-37(54)35-60)64-52-31-28-43(63-50-16-10-7-13-44(50)45-14-8-11-17-51(45)63)34-48(52)56-53(64)32-29-47-46-15-9-12-18-55(46)65-57(47)56/h7-10,12-16,18,20-34H,11,17,19H2,1-6H3
InChIKeyVPCMXOVOUHXHII-UHFFFAOYSA-N
XLogP15.50
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.07
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-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

N-[4-[6-([1]benzofuro[3,2-c]carbazol-5-yl)-1,2-dihydrocarbazol-9-yl]phenyl]-N-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-2-amine
CID 144601209
5-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-ylbenzene-1,2-dicarbonitrile;3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile;3-carbazol-9-yl-5-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 159499002
2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 121328915
N-[4-[4-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 155323237
9-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-3-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121591
4-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(1,2-dihydrocarbazol-9-yl)phenyl]aniline
CID 88590520
3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163657279
2-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-5-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 121329266
5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329198
4-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329171
6-(5-dibenzofuran-2-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)-9-phenyl-1,2-dihydrocarbazole
CID 163554857
3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462550

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile?
The IUPAC name of 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile (CID 155417163) is 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile?
The canonical SMILES for 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile is CC(C)(C)c1ccc(N(C2=C(C#N)CC=C(n3c4ccc(-n5c6c(c7ccccc75)C=CCC6)cc4c4c5oc6ccccc6c5ccc43)C(C#N)=C2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile?
The InChIKey is VPCMXOVOUHXHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49N5O/c1-58(2,3)39-20-24-41(25-21-39)62(42-26-22-40(23-27-42)59(4,5)6)54-33-38(36-61)49(30-19-37(54)35-60)64-52-31-28-43(63-50-16-10-7-13-44(50)45-14-8-11-17-51(45)63)34-48(52)56-53(64)32-29-47-46-15-9-12-18-55(46)65-57(47)56/h7-10,12-16,18,20-34H,11,17,19H2,1-6H3.
What are the key properties of 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile?
2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile has a molecular weight of 844.07 g/mol, XLogP of 15.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-5-[2-(1,2-dihydrocarbazol-9-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]cyclohepta-1,3,5-triene-1,4-dicarbonitrile is sourced from PubChem (CID 155417163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).