1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine

C46H32N2 — CID 59806609

IUPAC1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESc1ccc(N(c2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C46H32N2/c1-3-17-35(18-4-1)47(45-31-33-15-7-9-21-39(33)41-23-11-13-25-43(41)45)37-27-29-38(30-28-37)48(36-19-5-2-6-20-36)46-32-34-16-8-10-22-40(34)42-24-12-14-26-44(42)46/h1-32H
InChIKeyZUKKDDUUCDPCIM-UHFFFAOYSA-N
MW612.78 g/mol
LogP13.24
Rot. Bonds6

About 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine

1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 59806609) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID59806609
Molecular FormulaC46H32N2
Molecular Weight612.78 g/mol
Exact Mass612.26
IUPAC Name1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESc1ccc(N(c2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C46H32N2/c1-3-17-35(18-4-1)47(45-31-33-15-7-9-21-39(33)41-23-11-13-25-43(41)45)37-27-29-38(30-28-37)48(36-19-5-2-6-20-36)46-32-34-16-8-10-22-40(34)42-24-12-14-26-44(42)46/h1-32H
InChIKeyZUKKDDUUCDPCIM-UHFFFAOYSA-N
XLogP13.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 513.24
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

methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
9-N,10-N-di(phenanthren-9-yl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 20665524
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-(4-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
N-[6-[4-(N-[4-[6-(N-phenanthren-9-ylanilino)naphthalen-2-yl]phenyl]anilino)phenyl]naphthalen-2-yl]-N-phenylphenanthren-9-amine
CID 59690812
N-(4-chlorophenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142730125
N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
CID 163763918
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
N-(3,5-diphenylphenyl)-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 177079916
N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
CID 89067533

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine (CID 59806609) is 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine is c1ccc(N(c2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is ZUKKDDUUCDPCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-3-17-35(18-4-1)47(45-31-33-15-7-9-21-39(33)41-23-11-13-25-43(41)45)37-27-29-38(30-28-37)48(36-19-5-2-6-20-36)46-32-34-16-8-10-22-40(34)42-24-12-14-26-44(42)46/h1-32H.
What are the key properties of 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine?
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 612.78 g/mol, XLogP of 13.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 59806609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).