N-(4-chlorophenyl)-N-phenylpyren-1-amine

C28H18ClN — CID 88558472

IUPACN-(4-chlorophenyl)-N-phenylpyren-1-amine
SMILESClc1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C28H18ClN/c29-22-13-15-24(16-14-22)30(23-7-2-1-3-8-23)26-18-12-21-10-9-19-5-4-6-20-11-17-25(26)28(21)27(19)20/h1-18H
InChIKeyLOZGWPUEHNMBBT-UHFFFAOYSA-N
MW403.91 g/mol
LogP8.71
Rot. Bonds3

About N-(4-chlorophenyl)-N-phenylpyren-1-amine

N-(4-chlorophenyl)-N-phenylpyren-1-amine (PubChem CID 88558472) has the molecular formula C28H18ClN and a molecular weight of 403.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-phenylpyren-1-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-phenylpyren-1-amine
PubChem CID88558472
Molecular FormulaC28H18ClN
Molecular Weight403.91 g/mol
Exact Mass403.11
IUPAC NameN-(4-chlorophenyl)-N-phenylpyren-1-amine
SMILESClc1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C28H18ClN/c29-22-13-15-24(16-14-22)30(23-7-2-1-3-8-23)26-18-12-21-10-9-19-5-4-6-20-11-17-25(26)28(21)27(19)20/h1-18H
InChIKeyLOZGWPUEHNMBBT-UHFFFAOYSA-N
XLogP8.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 58.71
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

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
1-N,4-N-bis(6-chloronaphthalen-1-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 19842977
N-(4-nitrophenyl)-N-phenylpyren-1-amine
CID 139261293
N-[4-(4-chlorophenyl)phenyl]-N-phenylnaphthalen-1-amine
CID 16755311
N-phenyl-N-pyren-1-yl-5-[5-(N-pyren-1-ylanilino)furan-2-yl]furan-2-amine
CID 139844336
2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840479
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840466
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N-(4-chlorophenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 142730115
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-phenylpyren-1-amine?
The IUPAC name of N-(4-chlorophenyl)-N-phenylpyren-1-amine (CID 88558472) is N-(4-chlorophenyl)-N-phenylpyren-1-amine.
What is the SMILES notation for N-(4-chlorophenyl)-N-phenylpyren-1-amine?
The canonical SMILES for N-(4-chlorophenyl)-N-phenylpyren-1-amine is Clc1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-phenylpyren-1-amine?
The InChIKey is LOZGWPUEHNMBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN/c29-22-13-15-24(16-14-22)30(23-7-2-1-3-8-23)26-18-12-21-10-9-19-5-4-6-20-11-17-25(26)28(21)27(19)20/h1-18H.
What are the key properties of N-(4-chlorophenyl)-N-phenylpyren-1-amine?
N-(4-chlorophenyl)-N-phenylpyren-1-amine has a molecular weight of 403.91 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-phenylpyren-1-amine is sourced from PubChem (CID 88558472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).