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

C50H33N — CID 170136192

IUPACN-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3c(ccc4c5ccccc5ccc34)c2)cc1
InChIInChI=1S/C50H33N/c1-2-12-34(13-3-1)44-18-10-11-21-50(44)51(40-28-31-43-38(32-40)25-30-47-41-16-6-4-14-35(41)24-29-48(43)47)39-26-22-36(23-27-39)49-33-37-15-5-7-17-42(37)45-19-8-9-20-46(45)49/h1-33H
InChIKeyRNHDKZJPFNMSCV-UHFFFAOYSA-N
MW647.82 g/mol
LogP14.26
Rot. Bonds5

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

N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine (PubChem CID 170136192) has the molecular formula C50H33N and a molecular weight of 647.82 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
PubChem CID170136192
Molecular FormulaC50H33N
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3c(ccc4c5ccccc5ccc34)c2)cc1
InChIInChI=1S/C50H33N/c1-2-12-34(13-3-1)44-18-10-11-21-50(44)51(40-28-31-43-38(32-40)25-30-47-41-16-6-4-14-35(41)24-29-48(43)47)39-26-22-36(23-27-39)49-33-37-15-5-7-17-42(37)45-19-8-9-20-46(45)49/h1-33H
InChIKeyRNHDKZJPFNMSCV-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-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614538
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496
N-(4-phenanthren-9-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 172527338
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167277432
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(2-phenylphenyl)phenanthren-2-amine
CID 171054315
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 167266019
5-naphtho[2,1-b][1]benzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphthalen-2-amine
CID 170127453

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine (CID 170136192) is N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine is c1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3c(ccc4c5ccccc5ccc34)c2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine?
The InChIKey is RNHDKZJPFNMSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N/c1-2-12-34(13-3-1)44-18-10-11-21-50(44)51(40-28-31-43-38(32-40)25-30-47-41-16-6-4-14-35(41)24-29-48(43)47)39-26-22-36(23-27-39)49-33-37-15-5-7-17-42(37)45-19-8-9-20-46(45)49/h1-33H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine?
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-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-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine is sourced from PubChem (CID 170136192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).