2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile

C45H31N3O — CID 155085673

IUPAC2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC(=O)c1cccc(-c2cccc(C3=C(C#N)CC(n4c5ccccc5c5ccccc54)C=C3)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H31N3O/c1-29(49)34-18-11-19-36(45(34)48-43-22-8-4-16-39(43)40-17-5-9-23-44(40)48)31-13-10-12-30(26-31)35-25-24-33(27-32(35)28-46)47-41-20-6-2-14-37(41)38-15-3-7-21-42(38)47/h2-26,33H,27H2,1H3
InChIKeyDKIZPUHHQHGWER-UHFFFAOYSA-N
MW629.76 g/mol
LogP11.24
Rot. Bonds5

About 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile

2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 155085673) has the molecular formula C45H31N3O and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID155085673
Molecular FormulaC45H31N3O
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC(=O)c1cccc(-c2cccc(C3=C(C#N)CC(n4c5ccccc5c5ccccc54)C=C3)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H31N3O/c1-29(49)34-18-11-19-36(45(34)48-43-22-8-4-16-39(43)40-17-5-9-23-44(40)48)31-13-10-12-30(26-31)35-25-24-33(27-32(35)28-46)47-41-20-6-2-14-37(41)38-15-3-7-21-42(38)47/h2-26,33H,27H2,1H3
InChIKeyDKIZPUHHQHGWER-UHFFFAOYSA-N
XLogP11.24
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile (CID 155085673) is 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile is CC(=O)c1cccc(-c2cccc(C3=C(C#N)CC(n4c5ccccc5c5ccccc54)C=C3)c2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is DKIZPUHHQHGWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O/c1-29(49)34-18-11-19-36(45(34)48-43-22-8-4-16-39(43)40-17-5-9-23-44(40)48)31-13-10-12-30(26-31)35-25-24-33(27-32(35)28-46)47-41-20-6-2-14-37(41)38-15-3-7-21-42(38)47/h2-26,33H,27H2,1H3.
What are the key properties of 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile?
2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 629.76 g/mol, XLogP of 11.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-acetyl-2-carbazol-9-ylphenyl)phenyl]-5-carbazol-9-ylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 155085673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).