3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile

C58H32N10O — CID 156678651

IUPAC3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccncc32)c(-c2nc3ccccc3o2)c(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c1-n1c2ccccc2c2ccncc21
InChIInChI=1S/C58H32N10O/c59-29-42-54(65-44-16-6-1-11-34(44)38-21-25-60-30-48(38)65)53(58-64-43-15-5-10-20-52(43)69-58)56(67-46-18-8-3-13-36(46)40-23-27-62-32-50(40)67)57(68-47-19-9-4-14-37(47)41-24-28-63-33-51(41)68)55(42)66-45-17-7-2-12-35(45)39-22-26-61-31-49(39)66/h1-28,30-33H
InChIKeyPXCJMCHMTPLTSG-UHFFFAOYSA-N
MW884.96 g/mol
LogP13.33
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile

3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile (PubChem CID 156678651) has the molecular formula C58H32N10O and a molecular weight of 884.96 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile
PubChem CID156678651
Molecular FormulaC58H32N10O
Molecular Weight884.96 g/mol
Exact Mass884.28
IUPAC Name3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccncc32)c(-c2nc3ccccc3o2)c(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c1-n1c2ccccc2c2ccncc21
InChIInChI=1S/C58H32N10O/c59-29-42-54(65-44-16-6-1-11-34(44)38-21-25-60-30-48(38)65)53(58-64-43-15-5-10-20-52(43)69-58)56(67-46-18-8-3-13-36(46)40-23-27-62-32-50(40)67)57(68-47-19-9-4-14-37(47)41-24-28-63-33-51(41)68)55(42)66-45-17-7-2-12-35(45)39-22-26-61-31-49(39)66/h1-28,30-33H
InChIKeyPXCJMCHMTPLTSG-UHFFFAOYSA-N
XLogP13.33
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.96
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile (CID 156678651) is 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccncc32)c(-c2nc3ccccc3o2)c(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c1-n1c2ccccc2c2ccncc21.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile?
The InChIKey is PXCJMCHMTPLTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N10O/c59-29-42-54(65-44-16-6-1-11-34(44)38-21-25-60-30-48(38)65)53(58-64-43-15-5-10-20-52(43)69-58)56(67-46-18-8-3-13-36(46)40-23-27-62-32-50(40)67)57(68-47-19-9-4-14-37(47)41-24-28-63-33-51(41)68)55(42)66-45-17-7-2-12-35(45)39-22-26-61-31-49(39)66/h1-28,30-33H.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile?
3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile has a molecular weight of 884.96 g/mol, XLogP of 13.33, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-2,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)benzonitrile is sourced from PubChem (CID 156678651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).