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

C41H26S — CID 146578700

IUPAC2-(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
SMILESc1ccc2c3c(ccc2c1)Sc1ccc2ccccc2c1C3c1ccc(-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C41H26S/c1-4-10-33-27(7-1)15-18-32-25-31(19-22-34(32)33)26-13-16-30(17-14-26)39-40-35-11-5-2-8-28(35)20-23-37(40)42-38-24-21-29-9-3-6-12-36(29)41(38)39/h1-25,39H
InChIKeyZJZNGKCWXJDKQZ-UHFFFAOYSA-N
MW550.73 g/mol
LogP11.61
Rot. Bonds2

About 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

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 (PubChem CID 146578700) has the molecular formula C41H26S and a molecular weight of 550.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID146578700
Molecular FormulaC41H26S
Molecular Weight550.73 g/mol
Exact Mass550.18
IUPAC Name2-(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
SMILESc1ccc2c3c(ccc2c1)Sc1ccc2ccccc2c1C3c1ccc(-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C41H26S/c1-4-10-33-27(7-1)15-18-32-25-31(19-22-34(32)33)26-13-16-30(17-14-26)39-40-35-11-5-2-8-28(35)20-23-37(40)42-38-24-21-29-9-3-6-12-36(29)41(38)39/h1-25,39H
InChIKeyZJZNGKCWXJDKQZ-UHFFFAOYSA-N
XLogP11.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 146578996
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CID 146578085
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
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-naphthalen-2-ylphenanthrene
CID 90738367
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
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
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2-(3-chloro-5-phenylphenyl)phenanthrene
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2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c3c(ccc2c1)Sc1ccc2ccccc2c1C3c1ccc(-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 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?
The InChIKey is ZJZNGKCWXJDKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26S/c1-4-10-33-27(7-1)15-18-32-25-31(19-22-34(32)33)26-13-16-30(17-14-26)39-40-35-11-5-2-8-28(35)20-23-37(40)42-38-24-21-29-9-3-6-12-36(29)41(38)39/h1-25,39H.
What are the key properties of 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?
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 has a molecular weight of 550.73 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146578700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).