7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine

C37H27NOS — CID 163421813

IUPAC7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESCC12C=CC=CC1c1cccc(-c3ccc4c(c3)sc3cc(Nc5ccc(-c6ccccc6)cc5)ccc34)c1O2
InChIInChI=1S/C37H27NOS/c1-37-21-6-5-12-33(37)32-11-7-10-29(36(32)39-37)26-15-19-30-31-20-18-28(23-35(31)40-34(30)22-26)38-27-16-13-25(14-17-27)24-8-3-2-4-9-24/h2-23,33,38H,1H3
InChIKeyAJBNROSHVWGSDT-UHFFFAOYSA-N
MW533.70 g/mol
LogP10.49
Rot. Bonds4

About 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine

7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 163421813) has the molecular formula C37H27NOS and a molecular weight of 533.70 g/mol. Its IUPAC name is 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID163421813
Molecular FormulaC37H27NOS
Molecular Weight533.70 g/mol
Exact Mass533.18
IUPAC Name7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESCC12C=CC=CC1c1cccc(-c3ccc4c(c3)sc3cc(Nc5ccc(-c6ccccc6)cc5)ccc34)c1O2
InChIInChI=1S/C37H27NOS/c1-37-21-6-5-12-33(37)32-11-7-10-29(36(32)39-37)26-15-19-30-31-20-18-28(23-35(31)40-34(30)22-26)38-27-16-13-25(14-17-27)24-8-3-2-4-9-24/h2-23,33,38H,1H3
InChIKeyAJBNROSHVWGSDT-UHFFFAOYSA-N
XLogP10.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(10,10-dimethylindeno[1,2-b][1]benzofuran-2-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 166590870
2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole
CID 163576719
N-(4-naphthalen-1-ylphenyl)dibenzothiophen-2-amine;N-(3-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164973575
7-N,7-N-diphenyl-3-N-(3-phenylphenyl)dibenzothiophene-3,7-diamine
CID 131979998
N-phenyl-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-3-amine
CID 131980060
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118188163
N,9-diphenyldibenzothiophen-2-amine
CID 139422574
2-[3-[4-(4-anilinophenyl)anilino]phenyl]-N-phenylaniline
CID 118176553
N-[4-(3-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-9-amine
CID 118616822
3-(2-methyl-3-phenylphenyl)dibenzothiophene
CID 146397483
2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 155002467
N-phenyl-3-(4-phenylphenyl)aniline
CID 58389913

Frequently Asked Questions

What is the IUPAC name of 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 163421813) is 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is CC12C=CC=CC1c1cccc(-c3ccc4c(c3)sc3cc(Nc5ccc(-c6ccccc6)cc5)ccc34)c1O2.
What is the InChIKey of 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is AJBNROSHVWGSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27NOS/c1-37-21-6-5-12-33(37)32-11-7-10-29(36(32)39-37)26-15-19-30-31-20-18-28(23-35(31)40-34(30)22-26)38-27-16-13-25(14-17-27)24-8-3-2-4-9-24/h2-23,33,38H,1H3.
What are the key properties of 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 533.70 g/mol, XLogP of 10.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5a-methyl-9aH-dibenzofuran-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 163421813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).