3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole

C57H40N4 — CID 118220695

IUPAC3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole
SMILESC=C1/C=C\C=C/CN(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C57H40N4/c1-39-15-5-4-14-34-60(47-29-25-43(26-30-47)57-58-52(41-17-6-2-7-18-41)38-53(59-57)42-19-8-3-9-20-42)56-37-46(27-32-49(39)56)45-28-33-55-51(36-45)50-22-12-13-23-54(50)61(55)48-31-24-40-16-10-11-21-44(40)35-48/h2-33,35-38H,1,34H2/b14-4-,15-5-
InChIKeyHAGQJOXYOGKAFQ-WPXFVRNCSA-N
MW780.98 g/mol
LogP14.67
Rot. Bonds6

About 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole

3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole (PubChem CID 118220695) has the molecular formula C57H40N4 and a molecular weight of 780.98 g/mol. Its IUPAC name is 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole.

Molecular Properties

Compound Name3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole
PubChem CID118220695
Molecular FormulaC57H40N4
Molecular Weight780.98 g/mol
Exact Mass780.33
IUPAC Name3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole
SMILESC=C1/C=C\C=C/CN(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C57H40N4/c1-39-15-5-4-14-34-60(47-29-25-43(26-30-47)57-58-52(41-17-6-2-7-18-41)38-53(59-57)42-19-8-3-9-20-42)56-37-46(27-32-49(39)56)45-28-33-55-51(36-45)50-22-12-13-23-54(50)61(55)48-31-24-40-16-10-11-21-44(40)35-48/h2-33,35-38H,1,34H2/b14-4-,15-5-
InChIKeyHAGQJOXYOGKAFQ-WPXFVRNCSA-N
XLogP14.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-[4-[3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 122666790
9-[4-[6-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-2-yl]-2-phenylpyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 122677057
3-carbazol-9-yl-10-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]-15-(3-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 118137680
3-[(3Z,5Z)-1-(4-dibenzofuran-4-ylphenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 121419598
9-(9,9-dimethylfluoren-2-yl)-3-[(3Z,5Z)-1-(9,9-dimethylfluoren-2-yl)-7-methylidene-2H-1-benzazonin-9-yl]carbazole
CID 130244452
4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[(3Z,5Z)-9-carbazol-9-yl-7-methylidene-2H-1-benzazonin-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 121420350
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(3-naphthalen-2-ylcarbazol-9-yl)phenyl]-3-naphthalen-2-ylcarbazole
CID 58527038
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-naphthalen-2-ylcarbazole;2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole
CID 159138850
9-[3-methyl-4-[2-methyl-4-[(3Z,5Z)-7-methylidene-9-pyridin-4-yl-2H-1-benzazonin-1-yl]phenyl]phenyl]-3-pyridin-4-ylcarbazole
CID 122518938
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole?
The IUPAC name of 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole (CID 118220695) is 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole.
What is the SMILES notation for 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole?
The canonical SMILES for 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole is C=C1/C=C\C=C/CN(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4ccccc4c3)ccc21.
What is the InChIKey of 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole?
The InChIKey is HAGQJOXYOGKAFQ-WPXFVRNCSA-N. The full InChI is InChI=1S/C57H40N4/c1-39-15-5-4-14-34-60(47-29-25-43(26-30-47)57-58-52(41-17-6-2-7-18-41)38-53(59-57)42-19-8-3-9-20-42)56-37-46(27-32-49(39)56)45-28-33-55-51(36-45)50-22-12-13-23-54(50)61(55)48-31-24-40-16-10-11-21-44(40)35-48/h2-33,35-38H,1,34H2/b14-4-,15-5-.
What are the key properties of 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole?
3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole has a molecular weight of 780.98 g/mol, XLogP of 14.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole is sourced from PubChem (CID 118220695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).