9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene

C29H26 — CID 145105624

IUPAC9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene
SMILESCC1=CC=C(C2(C3=CC4CC4(C)C=C3)c3ccccc3-c3ccccc32)C=CC1
InChIInChI=1S/C29H26/c1-20-8-7-9-21(15-14-20)29(22-16-17-28(2)19-23(28)18-22)26-12-5-3-10-24(26)25-11-4-6-13-27(25)29/h3-7,9-18,23H,8,19H2,1-2H3
InChIKeyPJCALCHGQVQGNS-UHFFFAOYSA-N
MW374.53 g/mol
LogP7.31
Rot. Bonds2

About 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene

9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene (PubChem CID 145105624) has the molecular formula C29H26 and a molecular weight of 374.53 g/mol. Its IUPAC name is 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene.

Molecular Properties

Compound Name9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene
PubChem CID145105624
Molecular FormulaC29H26
Molecular Weight374.53 g/mol
Exact Mass374.20
IUPAC Name9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene
SMILESCC1=CC=C(C2(C3=CC4CC4(C)C=C3)c3ccccc3-c3ccccc32)C=CC1
InChIInChI=1S/C29H26/c1-20-8-7-9-21(15-14-20)29(22-16-17-28(2)19-23(28)18-22)26-12-5-3-10-24(26)25-11-4-6-13-27(25)29/h3-7,9-18,23H,8,19H2,1-2H3
InChIKeyPJCALCHGQVQGNS-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene?
The IUPAC name of 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene (CID 145105624) is 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene.
What is the SMILES notation for 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene?
The canonical SMILES for 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene is CC1=CC=C(C2(C3=CC4CC4(C)C=C3)c3ccccc3-c3ccccc32)C=CC1.
What is the InChIKey of 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene?
The InChIKey is PJCALCHGQVQGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26/c1-20-8-7-9-21(15-14-20)29(22-16-17-28(2)19-23(28)18-22)26-12-5-3-10-24(26)25-11-4-6-13-27(25)29/h3-7,9-18,23H,8,19H2,1-2H3.
What are the key properties of 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene?
9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene has a molecular weight of 374.53 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-9-(4-methylcyclohepta-1,3,6-trien-1-yl)fluorene is sourced from PubChem (CID 145105624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).