N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine

C40H29NS — CID 121260233

IUPACN-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine
SMILESC1=CCC(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3c(-c4ccccc4-c4ccccc4)csc3c2)C=C1
InChIInChI=1S/C40H29NS/c1-3-11-28(12-4-1)35-17-9-10-18-37(35)39-27-42-40-26-33(22-24-38(39)40)41(31-14-5-2-6-15-31)32-21-23-36-30(25-32)20-19-29-13-7-8-16-34(29)36/h1-14,16-27,31H,15H2
InChIKeyXVLFHTWKPFVQMH-UHFFFAOYSA-N
MW555.75 g/mol
LogP11.56
Rot. Bonds5

About N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine

N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine (PubChem CID 121260233) has the molecular formula C40H29NS and a molecular weight of 555.75 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine
PubChem CID121260233
Molecular FormulaC40H29NS
Molecular Weight555.75 g/mol
Exact Mass555.20
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine
SMILESC1=CCC(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3c(-c4ccccc4-c4ccccc4)csc3c2)C=C1
InChIInChI=1S/C40H29NS/c1-3-11-28(12-4-1)35-17-9-10-18-37(35)39-27-42-40-26-33(22-24-38(39)40)41(31-14-5-2-6-15-31)32-21-23-36-30(25-32)20-19-29-13-7-8-16-34(29)36/h1-14,16-27,31H,15H2
InChIKeyXVLFHTWKPFVQMH-UHFFFAOYSA-N
XLogP11.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine with MolForge

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Related Compounds

6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline
CID 89083595
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[1-(2-phenylphenyl)-9H-carbazol-3-yl]aniline
CID 145110255
N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098538
N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine
CID 144658897
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
CID 145321587
4-[8-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-9-naphthalen-1-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 146269861
N-cyclohexa-2,4-dien-1-yl-9,9-diethyl-N-phenyl-7-[(E)-2-[4-[4-phenyl-2-(2-phenylphenyl)phenyl]phenyl]ethenyl]fluoren-2-amine
CID 89067131
2-N-cyclohexa-2,4-dien-1-yl-2-N-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-3-phenylphenyl]-8-N-phenyl-8-N-[3-phenyl-4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 135189597
N-[4-(1-benzothiophen-3-yl)phenyl]-N,4-bis(4-naphthalen-2-ylphenyl)aniline;4-[4-(1-benzothiophen-3-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-4-phenylaniline;N,N-bis[4-(1-benzothiophen-3-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 164969729
N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502601
N-[4-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 166742019

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine (CID 121260233) is N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine is C1=CCC(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3c(-c4ccccc4-c4ccccc4)csc3c2)C=C1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine?
The InChIKey is XVLFHTWKPFVQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NS/c1-3-11-28(12-4-1)35-17-9-10-18-37(35)39-27-42-40-26-33(22-24-38(39)40)41(31-14-5-2-6-15-31)32-21-23-36-30(25-32)20-19-29-13-7-8-16-34(29)36/h1-14,16-27,31H,15H2.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine?
N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine has a molecular weight of 555.75 g/mol, XLogP of 11.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine is sourced from PubChem (CID 121260233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).