2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C39H24OS — CID 146578789

IUPAC2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)Oc1ccc2ccccc2c1C3c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C39H24OS/c1-3-9-29-25(7-1)18-21-33-38(29)37(39-30-10-4-2-8-26(30)19-22-34(39)40-33)27-15-13-24(14-16-27)28-17-20-32-31-11-5-6-12-35(31)41-36(32)23-28/h1-23,37H
InChIKeySAQYZDKAZHFWJC-UHFFFAOYSA-N
MW540.69 g/mol
LogP11.31
Rot. Bonds2

About 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 146578789) has the molecular formula C39H24OS and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID146578789
Molecular FormulaC39H24OS
Molecular Weight540.69 g/mol
Exact Mass540.15
IUPAC Name2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)Oc1ccc2ccccc2c1C3c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C39H24OS/c1-3-9-29-25(7-1)18-21-33-38(29)37(39-30-10-4-2-8-26(30)19-22-34(39)40-33)27-15-13-24(14-16-27)28-17-20-32-31-11-5-6-12-35(31)41-36(32)23-28/h1-23,37H
InChIKeySAQYZDKAZHFWJC-UHFFFAOYSA-N
XLogP11.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

2-(4-dibenzofuran-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578788
2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578133
2-(4-phenanthren-9-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578169
2-(4-phenanthren-2-ylphenyl)-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578700
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
12-naphthalen-1-yl-9-phenyl-12H-benzo[a]xanthene
CID 154964818
N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177100618
methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 158501337
N-naphthalen-1-yl-N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256598
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 146578789) is 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc2c3c(ccc2c1)Oc1ccc2ccccc2c1C3c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is SAQYZDKAZHFWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24OS/c1-3-9-29-25(7-1)18-21-33-38(29)37(39-30-10-4-2-8-26(30)19-22-34(39)40-33)27-15-13-24(14-16-27)28-17-20-32-31-11-5-6-12-35(31)41-36(32)23-28/h1-23,37H.
What are the key properties of 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 540.69 g/mol, XLogP of 11.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 146578789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).