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

C52H35N — CID 177100218

IUPACN-[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
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3cc4ccc5ccccc5c4c4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C52H35N/c1-3-15-36(16-4-1)37-29-32-42(33-30-37)53(49-25-13-11-21-43(49)38-17-5-2-6-18-38)50-26-14-12-24-46(50)48-35-41-28-27-39-19-7-9-22-44(39)51(41)52-45-23-10-8-20-40(45)31-34-47(48)52/h1-35H
InChIKeySZXOVEDJMCOXRG-UHFFFAOYSA-N
MW673.86 g/mol
LogP14.77
Rot. Bonds6

About 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

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 (PubChem CID 177100218) has the molecular formula C52H35N and a molecular weight of 673.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177100218
Molecular FormulaC52H35N
Molecular Weight673.86 g/mol
Exact Mass673.28
IUPAC NameN-[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
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3cc4ccc5ccccc5c4c4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C52H35N/c1-3-15-36(16-4-1)37-29-32-42(33-30-37)53(49-25-13-11-21-43(49)38-17-5-2-6-18-38)50-26-14-12-24-46(50)48-35-41-28-27-39-19-7-9-22-44(39)51(41)52-45-23-10-8-20-40(45)31-34-47(48)52/h1-35H
InChIKeySZXOVEDJMCOXRG-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 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 with MolForge

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Related Compounds

N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209
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
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
N-(4-benzo[g]phenanthren-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 167183106
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-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 177100227
2-benzo[c]phenanthren-1-yl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183794
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3cc4ccc5ccccc5c4c4c3ccc3ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is SZXOVEDJMCOXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N/c1-3-15-36(16-4-1)37-29-32-42(33-30-37)53(49-25-13-11-21-43(49)38-17-5-2-6-18-38)50-26-14-12-24-46(50)48-35-41-28-27-39-19-7-9-22-44(39)51(41)52-45-23-10-8-20-40(45)31-34-47(48)52/h1-35H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 177100218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).