9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile

C46H27N5 — CID 155086083

IUPAC9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile
SMILESN#CC1=CC(c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)C=C(c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)C=C1
InChIInChI=1S/C46H27N5/c47-27-30-17-19-32(33-20-21-34(29-49)46(26-33)51-42-14-6-2-10-37(42)38-11-3-7-15-43(38)51)25-35(23-30)36-9-1-5-13-41(36)50-44-16-8-4-12-39(44)40-24-31(28-48)18-22-45(40)50/h1-26,35H
InChIKeyDZTBXMRYGOAGQU-UHFFFAOYSA-N
MW649.76 g/mol
LogP10.81
Rot. Bonds4

About 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile

9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 155086083) has the molecular formula C46H27N5 and a molecular weight of 649.76 g/mol. Its IUPAC name is 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile
PubChem CID155086083
Molecular FormulaC46H27N5
Molecular Weight649.76 g/mol
Exact Mass649.23
IUPAC Name9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile
SMILESN#CC1=CC(c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)C=C(c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)C=C1
InChIInChI=1S/C46H27N5/c47-27-30-17-19-32(33-20-21-34(29-49)46(26-33)51-42-14-6-2-10-37(42)38-11-3-7-15-43(38)51)25-35(23-30)36-9-1-5-13-41(36)50-44-16-8-4-12-39(44)40-24-31(28-48)18-22-45(40)50/h1-26,35H
InChIKeyDZTBXMRYGOAGQU-UHFFFAOYSA-N
XLogP10.81
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile (CID 155086083) is 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile is N#CC1=CC(c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)C=C(c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)C=C1.
What is the InChIKey of 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile?
The InChIKey is DZTBXMRYGOAGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N5/c47-27-30-17-19-32(33-20-21-34(29-49)46(26-33)51-42-14-6-2-10-37(42)38-11-3-7-15-43(38)51)25-35(23-30)36-9-1-5-13-41(36)50-44-16-8-4-12-39(44)40-24-31(28-48)18-22-45(40)50/h1-26,35H.
What are the key properties of 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile?
9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 649.76 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155086083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).