2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol

C29H21NOS — CID 167454446

IUPAC2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol
SMILESCNc1cc(-c2ccc3cc(-c4ccccc4)ccc3c2)c2sc3ccccc3c2c1O
InChIInChI=1S/C29H21NOS/c1-30-25-17-24(29-27(28(25)31)23-9-5-6-10-26(23)32-29)22-14-13-20-15-19(11-12-21(20)16-22)18-7-3-2-4-8-18/h2-17,30-31H,1H3
InChIKeyUCEUCOBMYGRSDL-UHFFFAOYSA-N
MW431.56 g/mol
LogP8.29
Rot. Bonds3

About 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol

2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol (PubChem CID 167454446) has the molecular formula C29H21NOS and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol.

Molecular Properties

Compound Name2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol
PubChem CID167454446
Molecular FormulaC29H21NOS
Molecular Weight431.56 g/mol
Exact Mass431.13
IUPAC Name2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol
SMILESCNc1cc(-c2ccc3cc(-c4ccccc4)ccc3c2)c2sc3ccccc3c2c1O
InChIInChI=1S/C29H21NOS/c1-30-25-17-24(29-27(28(25)31)23-9-5-6-10-26(23)32-29)22-14-13-20-15-19(11-12-21(20)16-22)18-7-3-2-4-8-18/h2-17,30-31H,1H3
InChIKeyUCEUCOBMYGRSDL-UHFFFAOYSA-N
XLogP8.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-naphtho[2,1-b][1]benzothiol-6-ylnaphthalen-2-yl)-6-phenylnaphthalen-2-amine
CID 118616095
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 166042750
7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 163919347
6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 152839669
4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 170411136
N-(7-phenylnaphthalen-2-yl)dibenzothiophen-1-amine
CID 168799176
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441659
14-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 130190818
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398
2-dibenzothiophen-4-yl-4-[4-(7-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441660
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol?
The IUPAC name of 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol (CID 167454446) is 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol.
What is the SMILES notation for 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol?
The canonical SMILES for 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol is CNc1cc(-c2ccc3cc(-c4ccccc4)ccc3c2)c2sc3ccccc3c2c1O.
What is the InChIKey of 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol?
The InChIKey is UCEUCOBMYGRSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NOS/c1-30-25-17-24(29-27(28(25)31)23-9-5-6-10-26(23)32-29)22-14-13-20-15-19(11-12-21(20)16-22)18-7-3-2-4-8-18/h2-17,30-31H,1H3.
What are the key properties of 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol?
2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol has a molecular weight of 431.56 g/mol, XLogP of 8.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(6-phenylnaphthalen-2-yl)dibenzothiophen-1-ol is sourced from PubChem (CID 167454446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).