1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine

C54H38N2 — CID 170410736

IUPAC1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccc5c6cccc(N(c7ccccc7)c7cccc(-c8ccccc8)c7)c6ccc5c4c3)c2)cc1
InChIInChI=1S/C54H38N2/c1-5-16-39(17-6-1)42-20-13-26-46(36-42)55(44-22-9-3-10-23-44)48-32-30-41-31-33-50-49-28-15-29-54(52(49)35-34-51(50)53(41)38-48)56(45-24-11-4-12-25-45)47-27-14-21-43(37-47)40-18-7-2-8-19-40/h1-38H
InChIKeyWZZAWRLEIJGTPH-UHFFFAOYSA-N
MW714.91 g/mol
LogP15.42
Rot. Bonds8

About 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine

1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine (PubChem CID 170410736) has the molecular formula C54H38N2 and a molecular weight of 714.91 g/mol. Its IUPAC name is 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine.

Molecular Properties

Compound Name1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine
PubChem CID170410736
Molecular FormulaC54H38N2
Molecular Weight714.91 g/mol
Exact Mass714.30
IUPAC Name1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccc5c6cccc(N(c7ccccc7)c7cccc(-c8ccccc8)c7)c6ccc5c4c3)c2)cc1
InChIInChI=1S/C54H38N2/c1-5-16-39(17-6-1)42-20-13-26-46(36-42)55(44-22-9-3-10-23-44)48-32-30-41-31-33-50-49-28-15-29-54(52(49)35-34-51(50)53(41)38-48)56(45-24-11-4-12-25-45)47-27-14-21-43(37-47)40-18-7-2-8-19-40/h1-38H
InChIKeyWZZAWRLEIJGTPH-UHFFFAOYSA-N
XLogP15.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N,10-N-diphenyl-3-N,10-N-bis(3-phenylphenyl)chrysene-3,10-diamine
CID 170410575
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-6-amine
CID 170135539
1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine
CID 170410643
2-N,9-N-diphenyl-2-N,9-N-bis(3-phenylphenyl)chrysene-2,9-diamine
CID 170410338
1-N,10-N-diphenyl-1-N,10-N-bis(3-phenylphenyl)chrysene-1,10-diamine
CID 170410737
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-2-amine
CID 170136248
N-[4-[4-[4-[4-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-(3-phenylphenyl)anilino]phenyl]-N-(3-phenylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 143438558
N-(3-phenylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135249
N-(3-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]phenanthren-1-amine
CID 167272714
N-[4-[4-(N-naphthalen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
CID 166859975
3-N,6-N-dinaphthalen-1-yl-3-N,6-N-diphenylchrysene-3,6-diamine
CID 170410600
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-1-N-[4-[N-naphthalen-2-yl-3-[3-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]anilino]phenyl]-4-N-phenylbenzene-1,4-diamine
CID 130281141

Frequently Asked Questions

What is the IUPAC name of 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine?
The IUPAC name of 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine (CID 170410736) is 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine.
What is the SMILES notation for 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine?
The canonical SMILES for 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine is c1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccc5c6cccc(N(c7ccccc7)c7cccc(-c8ccccc8)c7)c6ccc5c4c3)c2)cc1.
What is the InChIKey of 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine?
The InChIKey is WZZAWRLEIJGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2/c1-5-16-39(17-6-1)42-20-13-26-46(36-42)55(44-22-9-3-10-23-44)48-32-30-41-31-33-50-49-28-15-29-54(52(49)35-34-51(50)53(41)38-48)56(45-24-11-4-12-25-45)47-27-14-21-43(37-47)40-18-7-2-8-19-40/h1-38H.
What are the key properties of 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine?
1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine has a molecular weight of 714.91 g/mol, XLogP of 15.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,9-N-diphenyl-1-N,9-N-bis(3-phenylphenyl)chrysene-1,9-diamine is sourced from PubChem (CID 170410736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).