1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine

C51H40N4 — CID 121338013

IUPAC1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
SMILESCc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C51H40N4/c1-37-16-20-40(21-17-37)52-41-24-30-47(31-25-41)55(49-34-35-51-39(36-49)19-18-38-10-8-9-15-50(38)51)48-32-26-43(27-33-48)53-42-22-28-46(29-23-42)54(44-11-4-2-5-12-44)45-13-6-3-7-14-45/h2-36,52-53H,1H3
InChIKeyMXCJWEJRQSIBST-UHFFFAOYSA-N
MW708.91 g/mol
LogP14.73
Rot. Bonds10

About 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine

1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 121338013) has the molecular formula C51H40N4 and a molecular weight of 708.91 g/mol. Its IUPAC name is 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID121338013
Molecular FormulaC51H40N4
Molecular Weight708.91 g/mol
Exact Mass708.33
IUPAC Name1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
SMILESCc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C51H40N4/c1-37-16-20-40(21-17-37)52-41-24-30-47(31-25-41)55(49-34-35-51-39(36-49)19-18-38-10-8-9-15-50(38)51)48-32-26-43(27-33-48)53-42-22-28-46(29-23-42)54(44-11-4-2-5-12-44)45-13-6-3-7-14-45/h2-36,52-53H,1H3
InChIKeyMXCJWEJRQSIBST-UHFFFAOYSA-N
XLogP14.73
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 514.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
CID 121338180
1-N-[4-[N-anthracen-1-yl-4-(4-methylanilino)anilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
CID 121338007
N-[4-(4-anilinophenyl)phenyl]-N-phenylnaphthalen-2-amine
CID 22389712
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854
N-(3-methylphenyl)-N-phenanthren-3-ylphenanthren-2-amine
CID 140898025
N-[4-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 142369334
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
2-N,7-N-diphenyl-7-N-(4-phenylphenyl)-2-N-[7-(N-(4-phenylphenyl)anilino)phenanthren-2-yl]phenanthrene-2,7-diamine
CID 59754872
4-methyl-N,N-diphenylaniline;N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine;N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-2-amine;N-(4-methylphenyl)-N-phenylnaphthalen-1-amine;N-(4-methylphenyl)-N-phenylnaphthalen-2-amine
CID 159675140
7,14-bis(4-methylphenyl)-3-N,10-N-dinaphthalen-2-yl-3-N,10-N-diphenylnaphtho[1,2-b]phenanthrene-3,10-diamine
CID 118912626

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine (CID 121338013) is 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine is Cc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1.
What is the InChIKey of 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is MXCJWEJRQSIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N4/c1-37-16-20-40(21-17-37)52-41-24-30-47(31-25-41)55(49-34-35-51-39(36-49)19-18-38-10-8-9-15-50(38)51)48-32-26-43(27-33-48)53-42-22-28-46(29-23-42)54(44-11-4-2-5-12-44)45-13-6-3-7-14-45/h2-36,52-53H,1H3.
What are the key properties of 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?
1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 708.91 g/mol, XLogP of 14.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 121338013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).