N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine

C50H33N — CID 170136320

IUPACN-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C50H33N/c1-2-12-35(13-3-1)44-18-10-11-21-49(44)51(50-33-38-15-5-7-17-42(38)45-19-8-9-20-48(45)50)40-27-22-34(23-28-40)37-25-29-43-39(32-37)26-31-46-41-16-6-4-14-36(41)24-30-47(43)46/h1-33H
InChIKeyPJBPHTHAGHIDOK-UHFFFAOYSA-N
MW647.82 g/mol
LogP14.26
Rot. Bonds5

About N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine

N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine (PubChem CID 170136320) has the molecular formula C50H33N and a molecular weight of 647.82 g/mol. Its IUPAC name is N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
PubChem CID170136320
Molecular FormulaC50H33N
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC NameN-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C50H33N/c1-2-12-35(13-3-1)44-18-10-11-21-49(44)51(50-33-38-15-5-7-17-42(38)45-19-8-9-20-48(45)50)40-27-22-34(23-28-40)37-25-29-43-39(32-37)26-31-46-41-16-6-4-14-36(41)24-30-47(43)46/h1-33H
InChIKeyPJBPHTHAGHIDOK-UHFFFAOYSA-N
XLogP14.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 172502552
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]phenanthren-9-amine
CID 169062894
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
N-(4-benzo[g]phenanthren-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 167183106
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209
N-(2,5-diphenylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 164529185
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262
N-[4-(4-benzo[c]phenanthren-2-ylphenyl)-2-phenylphenyl]-N-phenylphenanthren-9-amine
CID 171054294
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine?
The IUPAC name of N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine (CID 170136320) is N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine is c1ccc(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine?
The InChIKey is PJBPHTHAGHIDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N/c1-2-12-35(13-3-1)44-18-10-11-21-49(44)51(50-33-38-15-5-7-17-42(38)45-19-8-9-20-48(45)50)40-27-22-34(23-28-40)37-25-29-43-39(32-37)26-31-46-41-16-6-4-14-36(41)24-30-47(43)46/h1-33H.
What are the key properties of N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine?
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine has a molecular weight of 647.82 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 170136320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).