10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene

C53H33N9 — CID 140948104

IUPAC10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene
SMILESc1ccc(-c2ccc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)n6c8ccccc8nc6n7-c6cnc(-c7ccccc7)nc6)cc5n5c6ccncc6nc45)c3)cc2)cc1
InChIInChI=1S/C53H33N9/c1-3-10-34(11-4-1)35-18-20-36(21-19-35)38-14-9-15-41(28-38)59-47-24-22-39(29-49(47)62-46-26-27-54-33-44(46)58-53(59)62)40-23-25-48-50(30-40)61-45-17-8-7-16-43(45)57-52(61)60(48)42-31-55-51(56-32-42)37-12-5-2-6-13-37/h1-33H
InChIKeyZHSYMYJRWDCBEM-UHFFFAOYSA-N
MW795.91 g/mol
LogP12.03
Rot. Bonds6

About 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene

10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene (PubChem CID 140948104) has the molecular formula C53H33N9 and a molecular weight of 795.91 g/mol. Its IUPAC name is 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene.

Molecular Properties

Compound Name10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene
PubChem CID140948104
Molecular FormulaC53H33N9
Molecular Weight795.91 g/mol
Exact Mass795.29
IUPAC Name10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene
SMILESc1ccc(-c2ccc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)n6c8ccccc8nc6n7-c6cnc(-c7ccccc7)nc6)cc5n5c6ccncc6nc45)c3)cc2)cc1
InChIInChI=1S/C53H33N9/c1-3-10-34(11-4-1)35-18-20-36(21-19-35)38-14-9-15-41(28-38)59-47-24-22-39(29-49(47)62-46-26-27-54-33-44(46)58-53(59)62)40-23-25-48-50(30-40)61-45-17-8-7-16-43(45)57-52(61)60(48)42-31-55-51(56-32-42)37-12-5-2-6-13-37/h1-33H
InChIKeyZHSYMYJRWDCBEM-UHFFFAOYSA-N
XLogP12.03
TPSA83.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.91
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene?
The IUPAC name of 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene (CID 140948104) is 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene.
What is the SMILES notation for 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene?
The canonical SMILES for 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene is c1ccc(-c2ccc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)n6c8ccccc8nc6n7-c6cnc(-c7ccccc7)nc6)cc5n5c6ccncc6nc45)c3)cc2)cc1.
What is the InChIKey of 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene?
The InChIKey is ZHSYMYJRWDCBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N9/c1-3-10-34(11-4-1)35-18-20-36(21-19-35)38-14-9-15-41(28-38)59-47-24-22-39(29-49(47)62-46-26-27-54-33-44(46)58-53(59)62)40-23-25-48-50(30-40)61-45-17-8-7-16-43(45)57-52(61)60(48)42-31-55-51(56-32-42)37-12-5-2-6-13-37/h1-33H.
What are the key properties of 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene?
10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene has a molecular weight of 795.91 g/mol, XLogP of 12.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4-phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene is sourced from PubChem (CID 140948104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).