9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene

C30H36 — CID 59897289

IUPAC9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCC1(C)CC(C)(C2C3C=CC=CC3C3C=CC=CC32)C2CC(c3ccccc3)CC21
InChIInChI=1S/C30H36/c1-29(2)19-30(3,27-18-21(17-26(27)29)20-11-5-4-6-12-20)28-24-15-9-7-13-22(24)23-14-8-10-16-25(23)28/h4-16,21-28H,17-19H2,1-3H3
InChIKeyJQQDMRIFPLGLES-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.58
Rot. Bonds2

About 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene

9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene (PubChem CID 59897289) has the molecular formula C30H36 and a molecular weight of 396.62 g/mol. Its IUPAC name is 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene.

Molecular Properties

Compound Name9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene
PubChem CID59897289
Molecular FormulaC30H36
Molecular Weight396.62 g/mol
Exact Mass396.28
IUPAC Name9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCC1(C)CC(C)(C2C3C=CC=CC3C3C=CC=CC32)C2CC(c3ccccc3)CC21
InChIInChI=1S/C30H36/c1-29(2)19-30(3,27-18-21(17-26(27)29)20-11-5-4-6-12-20)28-24-15-9-7-13-22(24)23-14-8-10-16-25(23)28/h4-16,21-28H,17-19H2,1-3H3
InChIKeyJQQDMRIFPLGLES-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The IUPAC name of 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene (CID 59897289) is 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene.
What is the SMILES notation for 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The canonical SMILES for 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene is CC1(C)CC(C)(C2C3C=CC=CC3C3C=CC=CC32)C2CC(c3ccccc3)CC21.
What is the InChIKey of 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The InChIKey is JQQDMRIFPLGLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36/c1-29(2)19-30(3,27-18-21(17-26(27)29)20-11-5-4-6-12-20)28-24-15-9-7-13-22(24)23-14-8-10-16-25(23)28/h4-16,21-28H,17-19H2,1-3H3.
What are the key properties of 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene?
9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene has a molecular weight of 396.62 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene is sourced from PubChem (CID 59897289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).