N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine

C43H31NS2 — CID 163820623

IUPACN-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine
SMILESCC12C=CC=CC1c1cc(N(c3ccccc3)c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)ccc1S2
InChIInChI=1S/C43H31NS2/c1-43-27-8-7-15-39(43)38-28-34(25-26-41(38)46-43)44(32-10-3-2-4-11-32)33-23-21-30(22-24-33)29-17-19-31(20-18-29)35-13-9-14-37-36-12-5-6-16-40(36)45-42(35)37/h2-28,39H,1H3
InChIKeyNVBVSSRDDKBERE-UHFFFAOYSA-N
MW625.86 g/mol
LogP12.93
Rot. Bonds5

About N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine

N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine (PubChem CID 163820623) has the molecular formula C43H31NS2 and a molecular weight of 625.86 g/mol. Its IUPAC name is N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine
PubChem CID163820623
Molecular FormulaC43H31NS2
Molecular Weight625.86 g/mol
Exact Mass625.19
IUPAC NameN-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine
SMILESCC12C=CC=CC1c1cc(N(c3ccccc3)c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)ccc1S2
InChIInChI=1S/C43H31NS2/c1-43-27-8-7-15-39(43)38-28-34(25-26-41(38)46-43)44(32-10-3-2-4-11-32)33-23-21-30(22-24-33)29-17-19-31(20-18-29)35-13-9-14-37-36-12-5-6-16-40(36)45-42(35)37/h2-28,39H,1H3
InChIKeyNVBVSSRDDKBERE-UHFFFAOYSA-N
XLogP12.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine with MolForge

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Related Compounds

3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline
CID 167086442
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]tetraphenylen-2-amine
CID 139297752
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-(4-dibenzothiophen-4-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022100

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine?
The IUPAC name of N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine (CID 163820623) is N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine is CC12C=CC=CC1c1cc(N(c3ccccc3)c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)ccc1S2.
What is the InChIKey of N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine?
The InChIKey is NVBVSSRDDKBERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31NS2/c1-43-27-8-7-15-39(43)38-28-34(25-26-41(38)46-43)44(32-10-3-2-4-11-32)33-23-21-30(22-24-33)29-17-19-31(20-18-29)35-13-9-14-37-36-12-5-6-16-40(36)45-42(35)37/h2-28,39H,1H3.
What are the key properties of N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine?
N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine has a molecular weight of 625.86 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine is sourced from PubChem (CID 163820623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).