2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene

C51H45N — CID 145156188

IUPAC2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene
SMILESC=C(/C=C(\C=C(/C)c1ccccc1)c1ccccc1)c1ccc(-c2ccc(-c3ccnc(C45C=CC=CC4=C5)c3)cc2)cc1.C=C/C=C\C=C(C)C
InChIInChI=1S/C43H33N.C8H12/c1-31(33-11-5-3-6-12-33)27-40(35-13-7-4-8-14-35)28-32(2)34-16-18-36(19-17-34)37-20-22-38(23-21-37)39-24-26-44-42(29-39)43-25-10-9-15-41(43)30-43;1-4-5-6-7-8(2)3/h3-30H,2H2,1H3;4-7H,1H2,2-3H3/b31-27+,40-28+;6-5-
InChIKeyQVKJWKFRSKVDLH-WUNKGVKTSA-N
MW671.93 g/mol
LogP13.61
Rot. Bonds10

About 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene

2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene (PubChem CID 145156188) has the molecular formula C51H45N and a molecular weight of 671.93 g/mol. Its IUPAC name is 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene
PubChem CID145156188
Molecular FormulaC51H45N
Molecular Weight671.93 g/mol
Exact Mass671.36
IUPAC Name2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene
SMILESC=C(/C=C(\C=C(/C)c1ccccc1)c1ccccc1)c1ccc(-c2ccc(-c3ccnc(C45C=CC=CC4=C5)c3)cc2)cc1.C=C/C=C\C=C(C)C
InChIInChI=1S/C43H33N.C8H12/c1-31(33-11-5-3-6-12-33)27-40(35-13-7-4-8-14-35)28-32(2)34-16-18-36(19-17-34)37-20-22-38(23-21-37)39-24-26-44-42(29-39)43-25-10-9-15-41(43)30-43;1-4-5-6-7-8(2)3/h3-30H,2H2,1H3;4-7H,1H2,2-3H3/b31-27+,40-28+;6-5-
InChIKeyQVKJWKFRSKVDLH-WUNKGVKTSA-N
XLogP13.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.93
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene with MolForge

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Related Compounds

1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene
CID 144969249
4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline
CID 146332251
2-[4-[(3E,5E)-6-(9,9-diphenylfluoren-3-yl)hepta-1,3,5-trien-4-yl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146633325
[(2E,4E)-6-bromo-4-phenylhepta-2,4,6-trien-2-yl]benzene
CID 126595609
9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole
CID 144976701
2-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyridine
CID 88984684
3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 146321991
ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine
CID 145073480
N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide
CID 145277063
2-[(3Z,5E)-4-methyl-6-phenylhepta-1,3,5-trien-2-yl]pyridine
CID 142986451
2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475830
2-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]pyridine
CID 139420658

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene?
The IUPAC name of 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene (CID 145156188) is 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene.
What is the SMILES notation for 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene?
The canonical SMILES for 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene is C=C(/C=C(\C=C(/C)c1ccccc1)c1ccccc1)c1ccc(-c2ccc(-c3ccnc(C45C=CC=CC4=C5)c3)cc2)cc1.C=C/C=C\C=C(C)C.
What is the InChIKey of 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene?
The InChIKey is QVKJWKFRSKVDLH-WUNKGVKTSA-N. The full InChI is InChI=1S/C43H33N.C8H12/c1-31(33-11-5-3-6-12-33)27-40(35-13-7-4-8-14-35)28-32(2)34-16-18-36(19-17-34)37-20-22-38(23-21-37)39-24-26-44-42(29-39)43-25-10-9-15-41(43)30-43;1-4-5-6-7-8(2)3/h3-30H,2H2,1H3;4-7H,1H2,2-3H3/b31-27+,40-28+;6-5-.
What are the key properties of 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene?
2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene has a molecular weight of 671.93 g/mol, XLogP of 13.61, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 145156188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).