(9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene

C39H36O2 — CID 129046217

IUPAC(9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene
SMILESCOc1ccccc1C1(c2ccccc2OC)CCCC2c3ccccc3C(c3ccccc3)(c3ccccc3)[C@H]21
InChIInChI=1S/C39H36O2/c1-40-35-25-13-11-23-33(35)38(34-24-12-14-26-36(34)41-2)27-15-21-31-30-20-9-10-22-32(30)39(37(31)38,28-16-5-3-6-17-28)29-18-7-4-8-19-29/h3-14,16-20,22-26,31,37H,15,21,27H2,1-2H3/t31?,37-/m1/s1
InChIKeyAEXWSCWRXZEKAT-MWJZGJSQSA-N
MW536.72 g/mol
LogP8.92
Rot. Bonds6

About (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene

(9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene (PubChem CID 129046217) has the molecular formula C39H36O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene.

Molecular Properties

Compound Name(9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene
PubChem CID129046217
Molecular FormulaC39H36O2
Molecular Weight536.72 g/mol
Exact Mass536.27
IUPAC Name(9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene
SMILESCOc1ccccc1C1(c2ccccc2OC)CCCC2c3ccccc3C(c3ccccc3)(c3ccccc3)[C@H]21
InChIInChI=1S/C39H36O2/c1-40-35-25-13-11-23-33(35)38(34-24-12-14-26-36(34)41-2)27-15-21-31-30-20-9-10-22-32(30)39(37(31)38,28-16-5-3-6-17-28)29-18-7-4-8-19-29/h3-14,16-20,22-26,31,37H,15,21,27H2,1-2H3/t31?,37-/m1/s1
InChIKeyAEXWSCWRXZEKAT-MWJZGJSQSA-N
XLogP8.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene?
The IUPAC name of (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene (CID 129046217) is (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene.
What is the SMILES notation for (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene?
The canonical SMILES for (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene is COc1ccccc1C1(c2ccccc2OC)CCCC2c3ccccc3C(c3ccccc3)(c3ccccc3)[C@H]21.
What is the InChIKey of (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene?
The InChIKey is AEXWSCWRXZEKAT-MWJZGJSQSA-N. The full InChI is InChI=1S/C39H36O2/c1-40-35-25-13-11-23-33(35)38(34-24-12-14-26-36(34)41-2)27-15-21-31-30-20-9-10-22-32(30)39(37(31)38,28-16-5-3-6-17-28)29-18-7-4-8-19-29/h3-14,16-20,22-26,31,37H,15,21,27H2,1-2H3/t31?,37-/m1/s1.
What are the key properties of (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene?
(9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene has a molecular weight of 536.72 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-1,1-bis(2-methoxyphenyl)-9,9-diphenyl-3,4,4a,9a-tetrahydro-2H-fluorene is sourced from PubChem (CID 129046217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).