3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole

C69H54N6 — CID 90048628

IUPAC3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
SMILESC=C1CC/C=C\Cc2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccccc4)n3)ccc2N1c1cc([C@H]2C=C(c3ccccc3)C=CC2)nc(C2=CC=CCC2)n1
InChIInChI=1S/C69H54N6/c1-47-21-7-2-16-30-58-43-54(37-39-63(58)74(47)66-45-61(70-68(72-66)50-26-12-5-13-27-50)56-33-19-31-52(41-56)48-22-8-3-9-23-48)55-38-40-65-60(44-55)59-35-17-18-36-64(59)75(65)67-46-62(71-69(73-67)51-28-14-6-15-29-51)57-34-20-32-53(42-57)49-24-10-4-11-25-49/h2-6,8-12,14-20,22-26,28-29,31-32,34-46,56H,1,7,13,21,27,30,33H2/b16-2-/t56-/m1/s1
InChIKeyKAGGIGGGRCBFQA-QRNGTTPGSA-N
MW967.23 g/mol
LogP17.44
Rot. Bonds9

About 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole

3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole (PubChem CID 90048628) has the molecular formula C69H54N6 and a molecular weight of 967.23 g/mol. Its IUPAC name is 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole.

Molecular Properties

Compound Name3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
PubChem CID90048628
Molecular FormulaC69H54N6
Molecular Weight967.23 g/mol
Exact Mass966.44
IUPAC Name3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
SMILESC=C1CC/C=C\Cc2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccccc4)n3)ccc2N1c1cc([C@H]2C=C(c3ccccc3)C=CC2)nc(C2=CC=CCC2)n1
InChIInChI=1S/C69H54N6/c1-47-21-7-2-16-30-58-43-54(37-39-63(58)74(47)66-45-61(70-68(72-66)50-26-12-5-13-27-50)56-33-19-31-52(41-56)48-22-8-3-9-23-48)55-38-40-65-60(44-55)59-35-17-18-36-64(59)75(65)67-46-62(71-69(73-67)51-28-14-6-15-29-51)57-34-20-32-53(42-57)49-24-10-4-11-25-49/h2-6,8-12,14-20,22-26,28-29,31-32,34-46,56H,1,7,13,21,27,30,33H2/b16-2-/t56-/m1/s1
InChIKeyKAGGIGGGRCBFQA-QRNGTTPGSA-N
XLogP17.44
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.23
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[9-[2-phenyl-6-[3-[4-[4-[3-[6-phenyl-2-[3-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidin-4-yl]carbazol-3-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 137445193
9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-3-[9-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]carbazol-3-yl]carbazole
CID 126700362
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 163788873
9-[6-carbazol-9-yl-2-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]pyrimidin-4-yl]-3-[3-[2-(4,6-diphenylpyrimidin-2-yl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 146379780
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole
CID 166860030
9-[4-carbazol-9-yl-2-[3-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]phenyl]carbazole
CID 67950911
9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 171051214
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
5-phenyl-11-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[3,2-b]carbazole
CID 139496867
9-[2-[3-(4-isocyanophenyl)phenyl]-6-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole;9-[2-[4-(4-isocyanophenyl)phenyl]-6-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole;9-[6-[3-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole;9-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 159388704
9-[6-(3,6-diphenylcarbazol-9-yl)-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-pyridinyl]-3,6-diphenylcarbazole
CID 151530880

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole?
The IUPAC name of 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole (CID 90048628) is 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole.
What is the SMILES notation for 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole?
The canonical SMILES for 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole is C=C1CC/C=C\Cc2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccccc4)n3)ccc2N1c1cc([C@H]2C=C(c3ccccc3)C=CC2)nc(C2=CC=CCC2)n1.
What is the InChIKey of 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole?
The InChIKey is KAGGIGGGRCBFQA-QRNGTTPGSA-N. The full InChI is InChI=1S/C69H54N6/c1-47-21-7-2-16-30-58-43-54(37-39-63(58)74(47)66-45-61(70-68(72-66)50-26-12-5-13-27-50)56-33-19-31-52(41-56)48-22-8-3-9-23-48)55-38-40-65-60(44-55)59-35-17-18-36-64(59)75(65)67-46-62(71-69(73-67)51-28-14-6-15-29-51)57-34-20-32-53(42-57)49-24-10-4-11-25-49/h2-6,8-12,14-20,22-26,28-29,31-32,34-46,56H,1,7,13,21,27,30,33H2/b16-2-/t56-/m1/s1.
What are the key properties of 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole?
3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole has a molecular weight of 967.23 g/mol, XLogP of 17.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-1-[2-cyclohexa-1,3-dien-1-yl-6-[(1R)-3-phenylcyclohexa-2,4-dien-1-yl]pyrimidin-4-yl]-2-methylidene-4,7-dihydro-3H-1-benzazonin-9-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole is sourced from PubChem (CID 90048628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).