2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline

C52H35N — CID 177100332

IUPAC2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccc4c(ccc5ccc6ccc7ccccc7c6c54)c3)cc2)cc1
InChIInChI=1S/C52H35N/c1-3-11-36(12-4-1)38-25-30-45(31-26-38)53(46-32-27-39(28-33-46)37-13-5-2-6-14-37)50-18-10-9-16-47(50)43-29-34-49-44(35-43)24-23-42-22-21-41-20-19-40-15-7-8-17-48(40)51(41)52(42)49/h1-35H
InChIKeyPJPKOQZXYXPBOV-UHFFFAOYSA-N
MW673.86 g/mol
LogP14.77
Rot. Bonds6

About 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline

2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline (PubChem CID 177100332) has the molecular formula C52H35N and a molecular weight of 673.86 g/mol. Its IUPAC name is 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline
PubChem CID177100332
Molecular FormulaC52H35N
Molecular Weight673.86 g/mol
Exact Mass673.28
IUPAC Name2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccc4c(ccc5ccc6ccc7ccccc7c6c54)c3)cc2)cc1
InChIInChI=1S/C52H35N/c1-3-11-36(12-4-1)38-25-30-45(31-26-38)53(46-32-27-39(28-33-46)37-13-5-2-6-14-37)50-18-10-9-16-47(50)43-29-34-49-44(35-43)24-23-42-22-21-41-20-19-40-15-7-8-17-48(40)51(41)52(42)49/h1-35H
InChIKeyPJPKOQZXYXPBOV-UHFFFAOYSA-N
XLogP14.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(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

N-(4-benzo[g]phenanthren-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 167183106
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
N-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline
CID 167182064
2-benzo[c]phenanthren-2-yl-4-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167183799
N-[3-(3-benzo[g]phenanthren-3-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
CID 167183896
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262
9,9-dimethyl-N-[2-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 177100674
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene
CID 145242715
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320
N-[2-(12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 177100218
2-benzo[c]phenanthren-1-yl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183794

Frequently Asked Questions

What is the IUPAC name of 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline (CID 177100332) is 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccc4c(ccc5ccc6ccc7ccccc7c6c54)c3)cc2)cc1.
What is the InChIKey of 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is PJPKOQZXYXPBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N/c1-3-11-36(12-4-1)38-25-30-45(31-26-38)53(46-32-27-39(28-33-46)37-13-5-2-6-14-37)50-18-10-9-16-47(50)43-29-34-49-44(35-43)24-23-42-22-21-41-20-19-40-15-7-8-17-48(40)51(41)52(42)49/h1-35H.
What are the key properties of 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline?
2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 673.86 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 177100332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).