2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole

C46H32N4 — CID 153146709

IUPAC2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
SMILESC1=CC(c2nc(-c3ccccc3)cc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc43)n2)=CCC1
InChIInChI=1S/C46H32N4/c1-4-14-31(15-5-1)40-30-45(48-46(47-40)32-16-6-2-7-17-32)50-42-23-13-11-21-37(42)39-28-33(25-27-43(39)50)34-24-26-38-36-20-10-12-22-41(36)49(44(38)29-34)35-18-8-3-9-19-35/h1,3-6,8-30H,2,7H2
InChIKeyVZRKCOPXVCIHJY-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.74
Rot. Bonds5

About 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole

2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole (PubChem CID 153146709) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
PubChem CID153146709
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
SMILESC1=CC(c2nc(-c3ccccc3)cc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc43)n2)=CCC1
InChIInChI=1S/C46H32N4/c1-4-14-31(15-5-1)40-30-45(48-46(47-40)32-16-6-2-7-17-32)50-42-23-13-11-21-37(42)39-28-33(25-27-43(39)50)34-24-26-38-36-20-10-12-22-41(36)49(44(38)29-34)35-18-8-3-9-19-35/h1,3-6,8-30H,2,7H2
InChIKeyVZRKCOPXVCIHJY-UHFFFAOYSA-N
XLogP11.74
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 166701858
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179
9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381386
9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158761095
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-2-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 159291307
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 161289745
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole
CID 159773020
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole
CID 143224463

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole (CID 153146709) is 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole is C1=CC(c2nc(-c3ccccc3)cc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc43)n2)=CCC1.
What is the InChIKey of 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is VZRKCOPXVCIHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-4-14-31(15-5-1)40-30-45(48-46(47-40)32-16-6-2-7-17-32)50-42-23-13-11-21-37(42)39-28-33(25-27-43(39)50)34-24-26-38-36-20-10-12-22-41(36)49(44(38)29-34)35-18-8-3-9-19-35/h1,3-6,8-30H,2,7H2.
What are the key properties of 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole?
2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 640.79 g/mol, XLogP of 11.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 153146709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).