6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

C42H28N4OS — CID 168857750

IUPAC6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESc1ccc(N2CN(c3cccc(Oc4ccc5c6sc7ccc8ccccc8c7c6n(-c6ccccn6)c5c4)c3)c3ccccc32)cc1
InChIInChI=1S/C42H28N4OS/c1-2-12-29(13-3-1)44-27-45(36-18-7-6-17-35(36)44)30-14-10-15-31(25-30)47-32-21-22-34-37(26-32)46(39-19-8-9-24-43-39)41-40-33-16-5-4-11-28(33)20-23-38(40)48-42(34)41/h1-26H,27H2
InChIKeyPMCSVIXSJDQEBR-UHFFFAOYSA-N
MW636.78 g/mol
LogP11.59
Rot. Bonds5

About 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (PubChem CID 168857750) has the molecular formula C42H28N4OS and a molecular weight of 636.78 g/mol. Its IUPAC name is 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
PubChem CID168857750
Molecular FormulaC42H28N4OS
Molecular Weight636.78 g/mol
Exact Mass636.20
IUPAC Name6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESc1ccc(N2CN(c3cccc(Oc4ccc5c6sc7ccc8ccccc8c7c6n(-c6ccccn6)c5c4)c3)c3ccccc32)cc1
InChIInChI=1S/C42H28N4OS/c1-2-12-29(13-3-1)44-27-45(36-18-7-6-17-35(36)44)30-14-10-15-31(25-30)47-32-21-22-34-37(26-32)46(39-19-8-9-24-43-39)41-40-33-16-5-4-11-28(33)20-23-38(40)48-42(34)41/h1-26H,27H2
InChIKeyPMCSVIXSJDQEBR-UHFFFAOYSA-N
XLogP11.59
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene with MolForge

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Related Compounds

6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 168857486
10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
CID 168857572
1-methyl-3-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-benzo[e]benzimidazole
CID 164731668
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515
1-pyridin-2-yl-3-[3-[3-[3-[4-[3-[3-[3-(3-pyridin-2-yl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzimidazol-1-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-2H-benzimidazole
CID 166007124
12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782083
2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-phenyl-2-pyridinyl)carbazole
CID 167401547
16-(4-tert-butyl-2-pyridinyl)-19-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-24-thia-16-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 168857606
10-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176783090
14-phenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxyspiro[1,14-diaza-8-germatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene-8,5'-benzo[b][1]benzogermole]
CID 155616684
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
8,8-dimethyl-14-phenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
CID 155616602

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The IUPAC name of 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (CID 168857750) is 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.
What is the SMILES notation for 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The canonical SMILES for 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is c1ccc(N2CN(c3cccc(Oc4ccc5c6sc7ccc8ccccc8c7c6n(-c6ccccn6)c5c4)c3)c3ccccc32)cc1.
What is the InChIKey of 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The InChIKey is PMCSVIXSJDQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4OS/c1-2-12-29(13-3-1)44-27-45(36-18-7-6-17-35(36)44)30-14-10-15-31(25-30)47-32-21-22-34-37(26-32)46(39-19-8-9-24-43-39)41-40-33-16-5-4-11-28(33)20-23-38(40)48-42(34)41/h1-26H,27H2.
What are the key properties of 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene has a molecular weight of 636.78 g/mol, XLogP of 11.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is sourced from PubChem (CID 168857750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).