9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene

C46H48 — CID 144614091

About 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene

9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene (PubChem CID 144614091) has the molecular formula C46H48 and a molecular weight of 600.89 g/mol. Its IUPAC name is 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene.

Molecular Properties

• Compound Name: 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene
• PubChem CID: 144614091
• Molecular Formula: C46H48
• Molecular Weight: 600.89 g/mol
• Exact Mass: 600.38
• IUPAC Name: 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene
• SMILES: C=C/C(C)=C(\C=C/C)c1cccc(C(c2ccccc2)C(C)c2ccc3c(c2)C(C)(C)c2cc(C)c4c(c2-3)C=CCC4)c1C1CC1
• InChI: InChI=1S/C46H48/c1-8-16-35(29(3)9-2)37-21-15-22-40(44(37)33-23-24-33)43(32-17-11-10-12-18-32)31(5)34-25-26-39-41(28-34)46(6,7)42-27-30(4)36-19-13-14-20-38(36)45(39)42/h8-12,14-18,20-22,25-28,31,33,43H,2,13,19,23-24H2,1,3-7H3/b16-8-,35-29+
• InChIKey: XFBDURMRIDWROX-BBVHYKJHSA-N
• XLogP: 12.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.89
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene?

The IUPAC name of 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene (CID 144614091) is 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene.

What is the SMILES notation for 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene?

The canonical SMILES for 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene is C=C/C(C)=C(\C=C/C)c1cccc(C(c2ccccc2)C(C)c2ccc3c(c2)C(C)(C)c2cc(C)c4c(c2-3)C=CCC4)c1C1CC1.

What is the InChIKey of 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene?

The InChIKey is XFBDURMRIDWROX-BBVHYKJHSA-N. The full InChI is InChI=1S/C46H48/c1-8-16-35(29(3)9-2)37-21-15-22-40(44(37)33-23-24-33)43(32-17-11-10-12-18-32)31(5)34-25-26-39-41(28-34)46(6,7)42-27-30(4)36-19-13-14-20-38(36)45(39)42/h8-12,14-18,20-22,25-28,31,33,43H,2,13,19,23-24H2,1,3-7H3/b16-8-,35-29+.

What are the key properties of 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene?

9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene has a molecular weight of 600.89 g/mol, XLogP of 12.61, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene is sourced from PubChem (CID 144614091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).