11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile

C23H11Br2NOS — CID 18687858

IUPAC11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile
SMILESN#Cc1c2ccccc2c(-c2cc(Br)c(O)c(Br)c2)c2c1sc1ccccc12
InChIInChI=1S/C23H11Br2NOS/c24-17-9-12(10-18(25)22(17)27)20-14-6-2-1-5-13(14)16(11-26)23-21(20)15-7-3-4-8-19(15)28-23/h1-10,27H
InChIKeyONEIADILXRVNCZ-UHFFFAOYSA-N
MW509.22 g/mol
LogP7.98
Rot. Bonds1

About 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile

11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile (PubChem CID 18687858) has the molecular formula C23H11Br2NOS and a molecular weight of 509.22 g/mol. Its IUPAC name is 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile.

Molecular Properties

Compound Name11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile
PubChem CID18687858
Molecular FormulaC23H11Br2NOS
Molecular Weight509.22 g/mol
Exact Mass506.89
IUPAC Name11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile
SMILESN#Cc1c2ccccc2c(-c2cc(Br)c(O)c(Br)c2)c2c1sc1ccccc12
InChIInChI=1S/C23H11Br2NOS/c24-17-9-12(10-18(25)22(17)27)20-14-6-2-1-5-13(14)16(11-26)23-21(20)15-7-3-4-8-19(15)28-23/h1-10,27H
InChIKeyONEIADILXRVNCZ-UHFFFAOYSA-N
XLogP7.98
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.22
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol
CID 174451142
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
CID 18687798
5-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-1,3-thiazole
CID 141017165
2-[6-(dicyanomethylidene)naphtho[3,2-b][1]benzothiol-11-ylidene]propanedinitrile
CID 10498724
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
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile
CID 167354939
4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine
CID 162712659
9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
CID 102289463
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile?
The IUPAC name of 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile (CID 18687858) is 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile.
What is the SMILES notation for 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile?
The canonical SMILES for 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile is N#Cc1c2ccccc2c(-c2cc(Br)c(O)c(Br)c2)c2c1sc1ccccc12.
What is the InChIKey of 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile?
The InChIKey is ONEIADILXRVNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Br2NOS/c24-17-9-12(10-18(25)22(17)27)20-14-6-2-1-5-13(14)16(11-26)23-21(20)15-7-3-4-8-19(15)28-23/h1-10,27H.
What are the key properties of 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile?
11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile has a molecular weight of 509.22 g/mol, XLogP of 7.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile is sourced from PubChem (CID 18687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).