2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline

C59H44N2 — CID 121355867

IUPAC2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESC[C@@H]1C=CC=C(c2cc(-c3cccc(-c4ccccc4Nc4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)cc3c2Nc2cc4ccccc4cc2-c2ccccc2-3)C1
InChIInChI=1S/C59H44N2/c1-39-13-11-19-47(33-39)54-36-49(37-56-53-23-8-7-22-52(53)55-35-45-16-5-6-17-46(45)38-58(55)61-59(54)56)44-18-12-20-48(34-44)51-21-9-10-24-57(51)60-50-31-29-43(30-32-50)42-27-25-41(26-28-42)40-14-3-2-4-15-40/h2-32,34-39,60-61H,33H2,1H3/t39-/m1/s1
InChIKeyUHZPKSRWZKRNMK-LDLOPFEMSA-N
MW781.02 g/mol
LogP16.62
Rot. Bonds7

About 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline

2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 121355867) has the molecular formula C59H44N2 and a molecular weight of 781.02 g/mol. Its IUPAC name is 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID121355867
Molecular FormulaC59H44N2
Molecular Weight781.02 g/mol
Exact Mass780.35
IUPAC Name2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESC[C@@H]1C=CC=C(c2cc(-c3cccc(-c4ccccc4Nc4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)cc3c2Nc2cc4ccccc4cc2-c2ccccc2-3)C1
InChIInChI=1S/C59H44N2/c1-39-13-11-19-47(33-39)54-36-49(37-56-53-23-8-7-22-52(53)55-35-45-16-5-6-17-46(45)38-58(55)61-59(54)56)44-18-12-20-48(34-44)51-21-9-10-24-57(51)60-50-31-29-43(30-32-50)42-27-25-41(26-28-42)40-14-3-2-4-15-40/h2-32,34-39,60-61H,33H2,1H3/t39-/m1/s1
InChIKeyUHZPKSRWZKRNMK-LDLOPFEMSA-N
XLogP16.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 516.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]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

2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-phenylaniline
CID 121355978
2-[3-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19,21,23,25,27-tetradecaen-27-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 121355979
3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline
CID 154955387
4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline
CID 121355858
2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline
CID 129054632
2-phenyl-N-[2-(3-phenylphenyl)phenyl]aniline
CID 90370372
2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline
CID 90056101
2-[3-[4-(4-anilinophenyl)anilino]phenyl]-N-phenylaniline
CID 118176553
N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 58672315
(7Z,8Z)-7-ethylidene-11,11-dimethyl-N-[2-[(5R)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]-8-prop-2-enylidenebenzo[b]fluoren-2-amine
CID 88996853
2-(4-phenylphenyl)-N-[4-[4-[2-(4-phenylphenyl)anilino]phenyl]phenyl]aniline
CID 69449342
2-[3-(4-bromophenyl)phenyl]-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazine
CID 163916839

Frequently Asked Questions

What is the IUPAC name of 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline (CID 121355867) is 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline is C[C@@H]1C=CC=C(c2cc(-c3cccc(-c4ccccc4Nc4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)cc3c2Nc2cc4ccccc4cc2-c2ccccc2-3)C1.
What is the InChIKey of 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is UHZPKSRWZKRNMK-LDLOPFEMSA-N. The full InChI is InChI=1S/C59H44N2/c1-39-13-11-19-47(33-39)54-36-49(37-56-53-23-8-7-22-52(53)55-35-45-16-5-6-17-46(45)38-58(55)61-59(54)56)44-18-12-20-48(34-44)51-21-9-10-24-57(51)60-50-31-29-43(30-32-50)42-27-25-41(26-28-42)40-14-3-2-4-15-40/h2-32,34-39,60-61H,33H2,1H3/t39-/m1/s1.
What are the key properties of 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 781.02 g/mol, XLogP of 16.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[12-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-14-azapentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(23),2,4,6,8(13),9,11,15,17,19,21-undecaen-10-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 121355867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).