2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine

C49H35N — CID 142356499

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine
SMILESC=C/C(=C\C=C/C)c1cc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C49H35N/c1-3-5-16-33(4-2)46-31-37(32-47(50-46)36-29-27-35(28-30-36)34-17-7-6-8-18-34)38-22-15-26-45-48(38)41-21-11-14-25-44(41)49(45)42-23-12-9-19-39(42)40-20-10-13-24-43(40)49/h3-32H,2H2,1H3/b5-3-,33-16+
InChIKeyBMDJKMSJHXNVPY-AXNZJQOASA-N
MW637.83 g/mol
LogP12.57
Rot. Bonds6

About 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine (PubChem CID 142356499) has the molecular formula C49H35N and a molecular weight of 637.83 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine
PubChem CID142356499
Molecular FormulaC49H35N
Molecular Weight637.83 g/mol
Exact Mass637.28
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine
SMILESC=C/C(=C\C=C/C)c1cc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C49H35N/c1-3-5-16-33(4-2)46-31-37(32-47(50-46)36-29-27-35(28-30-36)34-17-7-6-8-18-34)38-22-15-26-45-48(38)41-21-11-14-25-44(41)49(45)42-23-12-9-19-39(42)40-20-10-13-24-43(40)49/h3-32H,2H2,1H3/b5-3-,33-16+
InChIKeyBMDJKMSJHXNVPY-AXNZJQOASA-N
XLogP12.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-6-[3-(3-phenylphenyl)phenyl]-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine
CID 142356706
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
4'-[3,5-bis[4-(3,5-diphenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 166563560
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
2,4-diphenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-ylphenyl)pyridine
CID 153357783
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569
4,6-diphenyl-2-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;4,6-diphenyl-2-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 161181534
4-phenyl-2-(3-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyridine
CID 142356492
4-[6'-(9,9-dimethylfluoren-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyridine
CID 142480534
CID 146661210
CID 146661210
2-(3,5-diphenylphenyl)-4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287651
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 159399001

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine (CID 142356499) is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine is C=C/C(=C\C=C/C)c1cc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine?
The InChIKey is BMDJKMSJHXNVPY-AXNZJQOASA-N. The full InChI is InChI=1S/C49H35N/c1-3-5-16-33(4-2)46-31-37(32-47(50-46)36-29-27-35(28-30-36)34-17-7-6-8-18-34)38-22-15-26-45-48(38)41-21-11-14-25-44(41)49(45)42-23-12-9-19-39(42)40-20-10-13-24-43(40)49/h3-32H,2H2,1H3/b5-3-,33-16+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine?
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine has a molecular weight of 637.83 g/mol, XLogP of 12.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine is sourced from PubChem (CID 142356499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).