4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline

C56H39N3 — CID 131993040

IUPAC4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline
SMILESC1=CC(C2=C3C=C(c4cc(C5=CC(c6cncc7ccccc67)=CCC5)nc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)n4)C=C[C@H]32)=CCC1
InChIInChI=1S/C56H39N3/c1-2-11-36(12-3-1)55-49-28-26-41(31-51(49)55)54-32-53(40-15-10-14-39(29-40)52-34-57-33-42-13-4-5-16-43(42)52)58-56(59-54)37-23-21-35(22-24-37)38-25-27-48-46-19-7-6-17-44(46)45-18-8-9-20-47(45)50(48)30-38/h2,4-9,11-14,16-34,49H,1,3,10,15H2/t49-/m1/s1
InChIKeyJVVXAXLDHPELEA-ANFMRNGASA-N
MW753.95 g/mol
LogP14.24
Rot. Bonds6

About 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline

4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline (PubChem CID 131993040) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline.

Molecular Properties

Compound Name4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline
PubChem CID131993040
Molecular FormulaC56H39N3
Molecular Weight753.95 g/mol
Exact Mass753.31
IUPAC Name4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline
SMILESC1=CC(C2=C3C=C(c4cc(C5=CC(c6cncc7ccccc67)=CCC5)nc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)n4)C=C[C@H]32)=CCC1
InChIInChI=1S/C56H39N3/c1-2-11-36(12-3-1)55-49-28-26-41(31-51(49)55)54-32-53(40-15-10-14-39(29-40)52-34-57-33-42-13-4-5-16-43(42)52)58-56(59-54)37-23-21-35(22-24-37)38-25-27-48-46-19-7-6-17-44(46)45-18-8-9-20-47(45)50(48)30-38/h2,4-9,11-14,16-34,49H,1,3,10,15H2/t49-/m1/s1
InChIKeyJVVXAXLDHPELEA-ANFMRNGASA-N
XLogP14.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline with MolForge

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Related Compounds

4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397562
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 177276905
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 166831750
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
9-[3-[8-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381788
4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 162142337
4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384410
2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 145093945
4-(3-cyclohexa-1,5-dien-1-yl-5-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidine
CID 164945015
4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 147836213
9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
CID 177276855

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline?
The IUPAC name of 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline (CID 131993040) is 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline.
What is the SMILES notation for 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline?
The canonical SMILES for 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline is C1=CC(C2=C3C=C(c4cc(C5=CC(c6cncc7ccccc67)=CCC5)nc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)n4)C=C[C@H]32)=CCC1.
What is the InChIKey of 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline?
The InChIKey is JVVXAXLDHPELEA-ANFMRNGASA-N. The full InChI is InChI=1S/C56H39N3/c1-2-11-36(12-3-1)55-49-28-26-41(31-51(49)55)54-32-53(40-15-10-14-39(29-40)52-34-57-33-42-13-4-5-16-43(42)52)58-56(59-54)37-23-21-35(22-24-37)38-25-27-48-46-19-7-6-17-44(46)45-18-8-9-20-47(45)50(48)30-38/h2,4-9,11-14,16-34,49H,1,3,10,15H2/t49-/m1/s1.
What are the key properties of 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline?
4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline has a molecular weight of 753.95 g/mol, XLogP of 14.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline is sourced from PubChem (CID 131993040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).