7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole

C31H19ClS — CID 163413973

IUPAC7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole
SMILESClc1cccc2c1-c1cc3sc4ccccc4c3cc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H19ClS/c32-27-16-9-15-25-30(27)24-19-29-23(22-14-7-8-17-28(22)33-29)18-26(24)31(25,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H
InChIKeyACUZHKBEDWRSLW-UHFFFAOYSA-N
MW459.01 g/mol
LogP9.07
Rot. Bonds2

About 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole

7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole (PubChem CID 163413973) has the molecular formula C31H19ClS and a molecular weight of 459.01 g/mol. Its IUPAC name is 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole.

Molecular Properties

Compound Name7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole
PubChem CID163413973
Molecular FormulaC31H19ClS
Molecular Weight459.01 g/mol
Exact Mass458.09
IUPAC Name7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole
SMILESClc1cccc2c1-c1cc3sc4ccccc4c3cc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H19ClS/c32-27-16-9-15-25-30(27)24-19-29-23(22-14-7-8-17-28(22)33-29)18-26(24)31(25,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H
InChIKeyACUZHKBEDWRSLW-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

10,10-diphenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one
CID 164838771
17,17-dimethyl-21,21-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-1(13),2,4,6,8,11,14(20),15,18-nonaene
CID 167132268
2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine
CID 118507891
3-chloro-7-(9-phenylfluoren-9-yl)dibenzothiophene
CID 177116952
N-(9,9-diphenylfluoren-2-yl)-N-phenyldibenzothiophen-2-amine
CID 118298288
N-(9,9-diphenylfluoren-2-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-2-amine
CID 121381480
4-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
2-chloro-4-dibenzothiophen-3-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine
CID 170305782
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)dibenzothiophen-2-amine
CID 121423623
9-dibenzothiophen-3-yl-N,N,9-triphenylfluoren-2-amine
CID 122593297
4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168777612
2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine
CID 169278720

Frequently Asked Questions

What is the IUPAC name of 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole?
The IUPAC name of 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole (CID 163413973) is 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole.
What is the SMILES notation for 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole?
The canonical SMILES for 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole is Clc1cccc2c1-c1cc3sc4ccccc4c3cc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole?
The InChIKey is ACUZHKBEDWRSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClS/c32-27-16-9-15-25-30(27)24-19-29-23(22-14-7-8-17-28(22)33-29)18-26(24)31(25,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H.
What are the key properties of 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole?
7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole has a molecular weight of 459.01 g/mol, XLogP of 9.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole is sourced from PubChem (CID 163413973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).