4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline

C62H42N2S — CID 145354452

IUPAC4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline
SMILESCc1cc(-c2cccc3c2c2cccc4c5ccccc5n3c42)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1C
InChIInChI=1S/C62H42N2S/c1-39-37-44(50-17-12-23-58-60(50)56-21-11-19-54-52-15-6-8-22-57(52)64(58)61(54)56)29-35-48(39)49-36-34-47(38-40(49)2)63(45-30-25-42(26-31-45)41-13-4-3-5-14-41)46-32-27-43(28-33-46)51-18-10-20-55-53-16-7-9-24-59(53)65-62(51)55/h3-38H,1-2H3
InChIKeyWCQFFMQUJKKVPY-UHFFFAOYSA-N
MW847.10 g/mol
LogP17.96
Rot. Bonds7

About 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline

4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline (PubChem CID 145354452) has the molecular formula C62H42N2S and a molecular weight of 847.10 g/mol. Its IUPAC name is 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline
PubChem CID145354452
Molecular FormulaC62H42N2S
Molecular Weight847.10 g/mol
Exact Mass846.31
IUPAC Name4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline
SMILESCc1cc(-c2cccc3c2c2cccc4c5ccccc5n3c42)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1C
InChIInChI=1S/C62H42N2S/c1-39-37-44(50-17-12-23-58-60(50)56-21-11-19-54-52-15-6-8-22-57(52)64(58)61(54)56)29-35-48(39)49-36-34-47(38-40(49)2)63(45-30-25-42(26-31-45)41-13-4-3-5-14-41)46-32-27-43(28-33-46)51-18-10-20-55-53-16-7-9-24-59(53)65-62(51)55/h3-38H,1-2H3
InChIKeyWCQFFMQUJKKVPY-UHFFFAOYSA-N
XLogP17.96
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.10
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline 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

4-[4-(N-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-4-triphenylen-2-ylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline;4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline
CID 160646812
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186960
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]tetraphenylen-2-amine
CID 139297752
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-(4-dibenzothiophen-4-ylphenyl)-4-[4-methyl-3-(2-methylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 144579175
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 170666353

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline (CID 145354452) is 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline is Cc1cc(-c2cccc3c2c2cccc4c5ccccc5n3c42)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1C.
What is the InChIKey of 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline?
The InChIKey is WCQFFMQUJKKVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2S/c1-39-37-44(50-17-12-23-58-60(50)56-21-11-19-54-52-15-6-8-22-57(52)64(58)61(54)56)29-35-48(39)49-36-34-47(38-40(49)2)63(45-30-25-42(26-31-45)41-13-4-3-5-14-41)46-32-27-43(28-33-46)51-18-10-20-55-53-16-7-9-24-59(53)65-62(51)55/h3-38H,1-2H3.
What are the key properties of 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline?
4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline has a molecular weight of 847.10 g/mol, XLogP of 17.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 145354452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).