4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C38H21ClOS — CID 145430454

IUPAC4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESClc1ccc(-c2cccc3sc4c(-c5cc6c7ccc8ccccc8c7oc6c6ccccc56)cccc4c23)cc1
InChIInChI=1S/C38H21ClOS/c39-24-18-15-23(16-19-24)25-11-6-14-34-35(25)31-13-5-12-30(38(31)41-34)32-21-33-29-20-17-22-7-1-2-8-26(22)36(29)40-37(33)28-10-4-3-9-27(28)32/h1-21H
InChIKeyISWMCMUOUHZSOS-UHFFFAOYSA-N
MW561.11 g/mol
LogP12.25
Rot. Bonds2

About 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 145430454) has the molecular formula C38H21ClOS and a molecular weight of 561.11 g/mol. Its IUPAC name is 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID145430454
Molecular FormulaC38H21ClOS
Molecular Weight561.11 g/mol
Exact Mass560.10
IUPAC Name4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESClc1ccc(-c2cccc3sc4c(-c5cc6c7ccc8ccccc8c7oc6c6ccccc56)cccc4c23)cc1
InChIInChI=1S/C38H21ClOS/c39-24-18-15-23(16-19-24)25-11-6-14-34-35(25)31-13-5-12-30(38(31)41-34)32-21-33-29-20-17-22-7-1-2-8-26(22)36(29)40-37(33)28-10-4-3-9-27(28)32/h1-21H
InChIKeyISWMCMUOUHZSOS-UHFFFAOYSA-N
XLogP12.25
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 174362886
2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol
CID 170675417
10-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 122415638
N-dibenzothiophen-4-yl-10-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170239541
7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972796
16-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185744
N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine
CID 174282856
N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-(3-phenylphenyl)aniline
CID 118616110
N-dibenzothiophen-4-yl-10-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170243061
7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273378
4-dibenzothiophen-1-yl-N-phenyl-N-[4-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]aniline
CID 167402076
N-dibenzothiophen-4-yl-8-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 170675043

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 145430454) is 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Clc1ccc(-c2cccc3sc4c(-c5cc6c7ccc8ccccc8c7oc6c6ccccc56)cccc4c23)cc1.
What is the InChIKey of 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is ISWMCMUOUHZSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21ClOS/c39-24-18-15-23(16-19-24)25-11-6-14-34-35(25)31-13-5-12-30(38(31)41-34)32-21-33-29-20-17-22-7-1-2-8-26(22)36(29)40-37(33)28-10-4-3-9-27(28)32/h1-21H.
What are the key properties of 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 561.11 g/mol, XLogP of 12.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-chlorophenyl)dibenzothiophen-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 145430454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).