N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine

C50H33NS — CID 177080960

IUPACN-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3ccc4sc5c(-c6ccccc6)cccc5c4c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C50H33NS/c1-4-13-34(14-5-1)43-29-27-40(32-46(43)36-17-8-3-9-18-36)51(39-26-25-38-24-23-37-19-10-11-20-42(37)47(38)31-39)41-28-30-49-48(33-41)45-22-12-21-44(50(45)52-49)35-15-6-2-7-16-35/h1-33H
InChIKeyVOHVDLIOKXRCMY-UHFFFAOYSA-N
MW679.89 g/mol
LogP14.83
Rot. Bonds6

About N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine

N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine (PubChem CID 177080960) has the molecular formula C50H33NS and a molecular weight of 679.89 g/mol. Its IUPAC name is N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine
PubChem CID177080960
Molecular FormulaC50H33NS
Molecular Weight679.89 g/mol
Exact Mass679.23
IUPAC NameN-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3ccc4sc5c(-c6ccccc6)cccc5c4c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C50H33NS/c1-4-13-34(14-5-1)43-29-27-40(32-46(43)36-17-8-3-9-18-36)51(39-26-25-38-24-23-37-19-10-11-20-42(37)47(38)31-39)41-28-30-49-48(33-41)45-22-12-21-44(50(45)52-49)35-15-6-2-7-16-35/h1-33H
InChIKeyVOHVDLIOKXRCMY-UHFFFAOYSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.89
LogP ≤ 514.83
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

N-(3,4-diphenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177081043
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine
CID 165003854
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169285320
N-(3,4-diphenylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-3-amine
CID 177080941
N-(4-dibenzothiophen-4-yl-3-phenylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-2-amine;N-(4-dibenzothiophen-4-yl-3-phenylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine;N-(4-dibenzothiophen-4-yl-3-phenylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 162060170
N-(3,4-diphenylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 177081123
N-(3,4-diphenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177080967
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 176820527
N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine
CID 176821444

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine?
The IUPAC name of N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine (CID 177080960) is N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine.
What is the SMILES notation for N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine?
The canonical SMILES for N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3ccc4sc5c(-c6ccccc6)cccc5c4c3)cc2-c2ccccc2)cc1.
What is the InChIKey of N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine?
The InChIKey is VOHVDLIOKXRCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS/c1-4-13-34(14-5-1)43-29-27-40(32-46(43)36-17-8-3-9-18-36)51(39-26-25-38-24-23-37-19-10-11-20-42(37)47(38)31-39)41-28-30-49-48(33-41)45-22-12-21-44(50(45)52-49)35-15-6-2-7-16-35/h1-33H.
What are the key properties of N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine?
N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine has a molecular weight of 679.89 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine is sourced from PubChem (CID 177080960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).