5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole

C22H13BrS — CID 11165166

IUPAC5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole
SMILESBrc1c(-c2ccccc2)c2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C22H13BrS/c23-21-16-11-5-4-10-15(16)20-17-12-6-7-13-18(17)24-22(20)19(21)14-8-2-1-3-9-14/h1-13H
InChIKeyPNUURFVIVQWPKI-UHFFFAOYSA-N
MW389.32 g/mol
LogP7.64
Rot. Bonds1

About 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole

5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole (PubChem CID 11165166) has the molecular formula C22H13BrS and a molecular weight of 389.32 g/mol. Its IUPAC name is 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole
PubChem CID11165166
Molecular FormulaC22H13BrS
Molecular Weight389.32 g/mol
Exact Mass387.99
IUPAC Name5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole
SMILESBrc1c(-c2ccccc2)c2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C22H13BrS/c23-21-16-11-5-4-10-15(16)20-17-12-6-7-13-18(17)24-22(20)19(21)14-8-2-1-3-9-14/h1-13H
InChIKeyPNUURFVIVQWPKI-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117
4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine
CID 162712659
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 153472047
9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 130212026
1,4-diphenyldibenzothiophene
CID 145331773
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
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
N,N,5-triphenylnaphtho[1,2-b][1]benzothiol-6-amine
CID 169280735
12-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122426977

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole?
The IUPAC name of 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole (CID 11165166) is 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole?
The canonical SMILES for 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole is Brc1c(-c2ccccc2)c2sc3ccccc3c2c2ccccc12.
What is the InChIKey of 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole?
The InChIKey is PNUURFVIVQWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrS/c23-21-16-11-5-4-10-15(16)20-17-12-6-7-13-18(17)24-22(20)19(21)14-8-2-1-3-9-14/h1-13H.
What are the key properties of 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole?
5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole has a molecular weight of 389.32 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 11165166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).