4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile

C45H27N13 — CID 67478111

IUPAC4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(C2=NC3=NC(N(c4ccccc4)c4ccc(C#N)cc4)=NC4=NC(N(c5ccccc5)c5ccc(C#N)cc5)=NC(=N2)N34)c2ccccc2)cc1
InChIInChI=1S/C45H27N13/c46-28-31-16-22-37(23-17-31)55(34-10-4-1-5-11-34)40-49-43-51-41(56(35-12-6-2-7-13-35)38-24-18-32(29-47)19-25-38)53-45-54-42(52-44(50-40)58(43)45)57(36-14-8-3-9-15-36)39-26-20-33(30-48)21-27-39/h1-27H
InChIKeyIYXFUYPVNYQAEO-UHFFFAOYSA-N
MW749.80 g/mol
LogP8.60
Rot. Bonds6

About 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile

4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile (PubChem CID 67478111) has the molecular formula C45H27N13 and a molecular weight of 749.80 g/mol. Its IUPAC name is 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile
PubChem CID67478111
Molecular FormulaC45H27N13
Molecular Weight749.80 g/mol
Exact Mass749.25
IUPAC Name4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(C2=NC3=NC(N(c4ccccc4)c4ccc(C#N)cc4)=NC4=NC(N(c5ccccc5)c5ccc(C#N)cc5)=NC(=N2)N34)c2ccccc2)cc1
InChIInChI=1S/C45H27N13/c46-28-31-16-22-37(23-17-31)55(34-10-4-1-5-11-34)40-49-43-51-41(56(35-12-6-2-7-13-35)38-24-18-32(29-47)19-25-38)53-45-54-42(52-44(50-40)58(43)45)57(36-14-8-3-9-15-36)39-26-20-33(30-48)21-27-39/h1-27H
InChIKeyIYXFUYPVNYQAEO-UHFFFAOYSA-N
XLogP8.60
TPSA158.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.80
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile with MolForge

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Related Compounds

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CID 122213213
4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile
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(14N)benzonitrile
CID 102268532
4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile?
The IUPAC name of 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile (CID 67478111) is 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile is N#Cc1ccc(N(C2=NC3=NC(N(c4ccccc4)c4ccc(C#N)cc4)=NC4=NC(N(c5ccccc5)c5ccc(C#N)cc5)=NC(=N2)N34)c2ccccc2)cc1.
What is the InChIKey of 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile?
The InChIKey is IYXFUYPVNYQAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N13/c46-28-31-16-22-37(23-17-31)55(34-10-4-1-5-11-34)40-49-43-51-41(56(35-12-6-2-7-13-35)38-24-18-32(29-47)19-25-38)53-45-54-42(52-44(50-40)58(43)45)57(36-14-8-3-9-15-36)39-26-20-33(30-48)21-27-39/h1-27H.
What are the key properties of 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile?
4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile has a molecular weight of 749.80 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[7,11-bis(N-(4-cyanophenyl)anilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaen-3-yl]anilino)benzonitrile is sourced from PubChem (CID 67478111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).