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7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene

C29H32 — CID 171619886

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene
SMILESC[C@@H]1CC=CC(C2=CCC(C3(C)C=CC=C(c4ccccc4)C=C3)CC=C2)=CC1
InChIInChI=1S/C29H32/c1-23-9-6-12-25(17-16-23)26-13-7-15-28(19-18-26)29(2)21-8-14-27(20-22-29)24-10-4-3-5-11-24/h3-8,10-14,17-18,20-23,28H,9,15-16,19H2,1-2H3/t23-,28?,29?/m1/s1
InChIKeyGHBTVEZPFJRGLM-XPCYEKABSA-N
MW380.58 g/mol
LogP8.01
Rot. Bonds3

About 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene

7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene (PubChem CID 171619886) has the molecular formula C29H32 and a molecular weight of 380.58 g/mol. Its IUPAC name is 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene
PubChem CID171619886
Molecular FormulaC29H32
Molecular Weight380.58 g/mol
Exact Mass380.25
IUPAC Name7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene
SMILESC[C@@H]1CC=CC(C2=CCC(C3(C)C=CC=C(c4ccccc4)C=C3)CC=C2)=CC1
InChIInChI=1S/C29H32/c1-23-9-6-12-25(17-16-23)26-13-7-15-28(19-18-26)29(2)21-8-14-27(20-22-29)24-10-4-3-5-11-24/h3-8,10-14,17-18,20-23,28H,9,15-16,19H2,1-2H3/t23-,28?,29?/m1/s1
InChIKeyGHBTVEZPFJRGLM-XPCYEKABSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene?
The IUPAC name of 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene (CID 171619886) is 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene is C[C@@H]1CC=CC(C2=CCC(C3(C)C=CC=C(c4ccccc4)C=C3)CC=C2)=CC1.
What is the InChIKey of 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene?
The InChIKey is GHBTVEZPFJRGLM-XPCYEKABSA-N. The full InChI is InChI=1S/C29H32/c1-23-9-6-12-25(17-16-23)26-13-7-15-28(19-18-26)29(2)21-8-14-27(20-22-29)24-10-4-3-5-11-24/h3-8,10-14,17-18,20-23,28H,9,15-16,19H2,1-2H3/t23-,28?,29?/m1/s1.
What are the key properties of 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene?
7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene has a molecular weight of 380.58 g/mol, XLogP of 8.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene is sourced from PubChem (CID 171619886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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