11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole

C35H24S — CID 142294051

IUPAC11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
SMILESCc1cccc(-c2cccc(-c3cccc(-c4cccc5sc6ccc7ccccc7c6c45)c3)c2)c1
InChIInChI=1S/C35H24S/c1-23-8-4-10-25(20-23)26-11-5-12-27(21-26)28-13-6-14-29(22-28)31-16-7-17-32-35(31)34-30-15-3-2-9-24(30)18-19-33(34)36-32/h2-22H,1H3
InChIKeyMDHRBKXTCIOHFM-UHFFFAOYSA-N
MW476.64 g/mol
LogP10.52
Rot. Bonds3

About 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole

11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole (PubChem CID 142294051) has the molecular formula C35H24S and a molecular weight of 476.64 g/mol. Its IUPAC name is 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
PubChem CID142294051
Molecular FormulaC35H24S
Molecular Weight476.64 g/mol
Exact Mass476.16
IUPAC Name11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
SMILESCc1cccc(-c2cccc(-c3cccc(-c4cccc5sc6ccc7ccccc7c6c45)c3)c2)c1
InChIInChI=1S/C35H24S/c1-23-8-4-10-25(20-23)26-11-5-12-27(21-26)28-13-6-14-29(22-28)31-16-7-17-32-35(31)34-30-15-3-2-9-24(30)18-19-33(34)36-32/h2-22H,1H3
InChIKeyMDHRBKXTCIOHFM-UHFFFAOYSA-N
XLogP10.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
21-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 139469544
1-(3-methylphenyl)naphthalene;2-(3-methylphenyl)naphthalene;2-[3-[3-(3-methylphenyl)phenyl]phenyl]naphthalene
CID 158274717
N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 121261361
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 167167579
(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid
CID 142752830
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
1-[3-(2-methylphenyl)phenyl]dibenzothiophene
CID 146397329
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
1-(3-methylphenyl)naphthalene;2-(3-methylphenyl)naphthalene;1-methyl-2-(3-phenylphenyl)benzene;2-[3-[3-(3-methylphenyl)phenyl]phenyl]naphthalene
CID 159203920
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 122427490

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole (CID 142294051) is 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole is Cc1cccc(-c2cccc(-c3cccc(-c4cccc5sc6ccc7ccccc7c6c45)c3)c2)c1.
What is the InChIKey of 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole?
The InChIKey is MDHRBKXTCIOHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24S/c1-23-8-4-10-25(20-23)26-11-5-12-27(21-26)28-13-6-14-29(22-28)31-16-7-17-32-35(31)34-30-15-3-2-9-24(30)18-19-33(34)36-32/h2-22H,1H3.
What are the key properties of 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole?
11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole has a molecular weight of 476.64 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 142294051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).