2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole

C39H24N2S — CID 166885151

IUPAC2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccccc4c4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C39H24N2S/c1-2-11-27(12-3-1)39-40-33-16-8-9-17-34(33)41(39)29-21-18-26(19-22-29)32-24-28-13-5-7-15-31(28)37-36-30-14-6-4-10-25(30)20-23-35(36)42-38(32)37/h1-24H
InChIKeyXXFUWPHEZWBZPN-UHFFFAOYSA-N
MW552.70 g/mol
LogP11.03
Rot. Bonds3

About 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole

2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole (PubChem CID 166885151) has the molecular formula C39H24N2S and a molecular weight of 552.70 g/mol. Its IUPAC name is 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole
PubChem CID166885151
Molecular FormulaC39H24N2S
Molecular Weight552.70 g/mol
Exact Mass552.17
IUPAC Name2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccccc4c4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C39H24N2S/c1-2-11-27(12-3-1)39-40-33-16-8-9-17-34(33)41(39)29-21-18-26(19-22-29)32-24-28-13-5-7-15-31(28)37-36-30-14-6-4-10-25(30)20-23-35(36)42-38(32)37/h1-24H
InChIKeyXXFUWPHEZWBZPN-UHFFFAOYSA-N
XLogP11.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole with MolForge

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Related Compounds

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CID 138513286
1-[4-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
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CID 163417517
1,2-bis(4-naphthalen-1-ylphenyl)benzimidazole
CID 58106321
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346
2-phenyl-1-[4-(11-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827456
2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-phenylbenzimidazole
CID 88544794
1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
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2-[4-(1-methylnaphthalen-2-yl)phenyl]-1-phenylbenzimidazole
CID 135245229
2-[4-[4-[7,10-di(phenanthren-2-yl)-9-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-(4-phenylphenyl)fluoranthen-8-yl]phenyl]phenyl]-1-phenylbenzimidazole
CID 148846094
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-[4-(1-phenylbenzimidazol-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 71270581
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole?
The IUPAC name of 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole (CID 166885151) is 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole?
The canonical SMILES for 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccccc4c4c3sc3ccc5ccccc5c34)cc2)cc1.
What is the InChIKey of 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole?
The InChIKey is XXFUWPHEZWBZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2S/c1-2-11-27(12-3-1)39-40-33-16-8-9-17-34(33)41(39)29-21-18-26(19-22-29)32-24-28-13-5-7-15-31(28)37-36-30-14-6-4-10-25(30)20-23-35(36)42-38(32)37/h1-24H.
What are the key properties of 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole?
2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole has a molecular weight of 552.70 g/mol, XLogP of 11.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]benzimidazole is sourced from PubChem (CID 166885151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).