3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine

C50H38N2 — CID 176588376

IUPAC3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
SMILESC1=CC2=CC(c3cc(N(c4cccc(-c5ccccc5)c4)c4cccc(N(c5ccccc5)c5ccccc5)c4)cc4ccccc34)=CCC2C=C1
InChIInChI=1S/C50H38N2/c1-4-16-37(17-5-1)40-21-14-26-45(33-40)52(47-28-15-27-46(35-47)51(43-22-6-2-7-23-43)44-24-8-3-9-25-44)48-34-41-20-12-13-29-49(41)50(36-48)42-31-30-38-18-10-11-19-39(38)32-42/h1-29,31-36,38H,30H2
InChIKeyBBCQEBYGMWPIGH-UHFFFAOYSA-N
MW666.87 g/mol
LogP13.90
Rot. Bonds8

About 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine

3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine (PubChem CID 176588376) has the molecular formula C50H38N2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
PubChem CID176588376
Molecular FormulaC50H38N2
Molecular Weight666.87 g/mol
Exact Mass666.30
IUPAC Name3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
SMILESC1=CC2=CC(c3cc(N(c4cccc(-c5ccccc5)c4)c4cccc(N(c5ccccc5)c5ccccc5)c4)cc4ccccc34)=CCC2C=C1
InChIInChI=1S/C50H38N2/c1-4-16-37(17-5-1)40-21-14-26-45(33-40)52(47-28-15-27-46(35-47)51(43-22-6-2-7-23-43)44-24-8-3-9-25-44)48-34-41-20-12-13-29-49(41)50(36-48)42-31-30-38-18-10-11-19-39(38)32-42/h1-29,31-36,38H,30H2
InChIKeyBBCQEBYGMWPIGH-UHFFFAOYSA-N
XLogP13.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-N-naphthalen-2-yldibenzofuran-3-amine
CID 176587572
6-N-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-1-yl-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenylanthracene-2,6-diamine
CID 89061049
N-(4,4a-dihydronaphthalen-2-yl)-N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-7-phenanthren-9-yl-3,10-diphenyltriphenylen-1-yl]phenyl]naphthalen-2-amine
CID 89084007
N-(3-naphthalen-1-ylphenyl)-N-phenyl-3-(3-phenylphenyl)aniline
CID 167323754
5-naphthalen-1-yl-3-N-naphthalen-2-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
CID 146663317
N,N,4-triphenylnaphthalen-2-amine
CID 138623110
N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine
CID 170140533
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
6-N-(4,4a-dihydronaphthalen-2-yl)-2-N-(5,6-dihydronaphthalen-2-yl)-2-N,6-N-dinaphthalen-2-yl-9,10-diphenylanthracene-2,6-diamine
CID 89190010
4-naphthalen-1-yl-N-phenyl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine
CID 166589751
N-[4-(3,5-diphenylphenyl)phenyl]-3-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167324368
N-[4-[4-[3-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 121327966

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine (CID 176588376) is 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine is C1=CC2=CC(c3cc(N(c4cccc(-c5ccccc5)c4)c4cccc(N(c5ccccc5)c5ccccc5)c4)cc4ccccc34)=CCC2C=C1.
What is the InChIKey of 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine?
The InChIKey is BBCQEBYGMWPIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2/c1-4-16-37(17-5-1)40-21-14-26-45(33-40)52(47-28-15-27-46(35-47)51(43-22-6-2-7-23-43)44-24-8-3-9-25-44)48-34-41-20-12-13-29-49(41)50(36-48)42-31-30-38-18-10-11-19-39(38)32-42/h1-29,31-36,38H,30H2.
What are the key properties of 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine?
3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine has a molecular weight of 666.87 g/mol, XLogP of 13.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 176588376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).