10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene

C42H35N5 — CID 165164253

IUPAC10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)c1cc3c4cc(C)ccc4n(-c4cccc(C(C)(C)C)c4)c3nc1n2-c1cccc(-n2cnc3ccccc32)c1
InChIInChI=1S/C42H35N5/c1-26-16-18-37-32(20-26)34-24-35-33-21-27(2)17-19-38(33)47(31-13-9-11-29(23-31)45-25-43-36-14-6-7-15-39(36)45)41(35)44-40(34)46(37)30-12-8-10-28(22-30)42(3,4)5/h6-25H,1-5H3
InChIKeyHMMRMSNGYSOYDC-UHFFFAOYSA-N
MW609.78 g/mol
LogP10.53
Rot. Bonds3

About 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene

10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene (PubChem CID 165164253) has the molecular formula C42H35N5 and a molecular weight of 609.78 g/mol. Its IUPAC name is 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
PubChem CID165164253
Molecular FormulaC42H35N5
Molecular Weight609.78 g/mol
Exact Mass609.29
IUPAC Name10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)c1cc3c4cc(C)ccc4n(-c4cccc(C(C)(C)C)c4)c3nc1n2-c1cccc(-n2cnc3ccccc32)c1
InChIInChI=1S/C42H35N5/c1-26-16-18-37-32(20-26)34-24-35-33-21-27(2)17-19-38(33)47(31-13-9-11-29(23-31)45-25-43-36-14-6-7-15-39(36)45)41(35)44-40(34)46(37)30-12-8-10-28(22-30)42(3,4)5/h6-25H,1-5H3
InChIKeyHMMRMSNGYSOYDC-UHFFFAOYSA-N
XLogP10.53
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene with MolForge

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Related Compounds

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6,18-dimethyl-10-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 165164098
5-phenyl-11-(1-phenylbenzimidazol-5-yl)indolo[3,2-b]carbazole
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1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
CID 58978587
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1-[3-[3-(trifluoromethyl)phenyl]phenyl]benzimidazole
CID 18957886
9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
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2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
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2-methyl-6-phenylindolo[2,3-b]quinoline
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9-(3-carbazol-9-ylphenyl)-3-(2-methylcarbazol-9-yl)carbazole
CID 170201856
9-(3-carbazol-9-ylphenyl)carbazole;9-(4-carbazol-9-ylphenyl)carbazole;3,6-dimethyl-9-phenylcarbazole;ethane;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159290394

Frequently Asked Questions

What is the IUPAC name of 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene?
The IUPAC name of 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene (CID 165164253) is 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene.
What is the SMILES notation for 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene?
The canonical SMILES for 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene is Cc1ccc2c(c1)c1cc3c4cc(C)ccc4n(-c4cccc(C(C)(C)C)c4)c3nc1n2-c1cccc(-n2cnc3ccccc32)c1.
What is the InChIKey of 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene?
The InChIKey is HMMRMSNGYSOYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N5/c1-26-16-18-37-32(20-26)34-24-35-33-21-27(2)17-19-38(33)47(31-13-9-11-29(23-31)45-25-43-36-14-6-7-15-39(36)45)41(35)44-40(34)46(37)30-12-8-10-28(22-30)42(3,4)5/h6-25H,1-5H3.
What are the key properties of 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene?
10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene has a molecular weight of 609.78 g/mol, XLogP of 10.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(benzimidazol-1-yl)phenyl]-14-(3-tert-butylphenyl)-6,18-dimethyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene is sourced from PubChem (CID 165164253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).