N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine

C48H31N — CID 177100465

IUPACN-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine
SMILESc1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3ccc4ccc5ccc6ccccc6c5c4c3c2)cc1
InChIInChI=1S/C48H31N/c1-2-12-38(13-3-1)49(39-27-24-33(25-28-39)45-30-37-11-5-6-14-41(37)43-16-8-9-17-44(43)45)40-29-26-34-19-21-36-23-22-35-20-18-32-10-4-7-15-42(32)47(35)48(36)46(34)31-40/h1-31H
InChIKeyPZUYBWVKUCOSGV-UHFFFAOYSA-N
MW621.78 g/mol
LogP13.74
Rot. Bonds4

About N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine

N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine (PubChem CID 177100465) has the molecular formula C48H31N and a molecular weight of 621.78 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine
PubChem CID177100465
Molecular FormulaC48H31N
Molecular Weight621.78 g/mol
Exact Mass621.25
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine
SMILESc1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3ccc4ccc5ccc6ccccc6c5c4c3c2)cc1
InChIInChI=1S/C48H31N/c1-2-12-38(13-3-1)49(39-27-24-33(25-28-39)45-30-37-11-5-6-14-41(37)43-16-8-9-17-44(43)45)40-29-26-34-19-21-36-23-22-35-20-18-32-10-4-7-15-42(32)47(35)48(36)46(34)31-40/h1-31H
InChIKeyPZUYBWVKUCOSGV-UHFFFAOYSA-N
XLogP13.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine with MolForge

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Related Compounds

N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline
CID 167184316
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N-[4-(2,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-2-amine
CID 167297488
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphthalen-2-amine
CID 166956443
N-phenyl-N-[4-(4-phenylphenyl)phenyl]benzo[g]phenanthren-3-amine
CID 167181851
N-phenanthren-2-yl-N-(4-phenylphenyl)chrysen-3-amine
CID 170135801
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
CID 167182365
N-[3-(4-benzo[c]phenanthren-1-ylphenyl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167182328

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine (CID 177100465) is N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine is c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3ccc4ccc5ccc6ccccc6c5c4c3c2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine?
The InChIKey is PZUYBWVKUCOSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N/c1-2-12-38(13-3-1)49(39-27-24-33(25-28-39)45-30-37-11-5-6-14-41(37)43-16-8-9-17-44(43)45)40-29-26-34-19-21-36-23-22-35-20-18-32-10-4-7-15-42(32)47(35)48(36)46(34)31-40/h1-31H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine?
N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine has a molecular weight of 621.78 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine is sourced from PubChem (CID 177100465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).