2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene

C49H54 — CID 90865603

IUPAC2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene
SMILESCc1ccc(C2(c3ccc(C)c(C)c3)c3cc(C45CC6CC(CC(C6)C4)C5)ccc3-c3ccc(C45CC6CC(CC(C6)C4)C5)cc32)cc1C
InChIInChI=1S/C49H54/c1-29-5-7-41(13-31(29)3)49(42-8-6-30(2)32(4)14-42)45-21-39(47-23-33-15-34(24-47)17-35(16-33)25-47)9-11-43(45)44-12-10-40(22-46(44)49)48-26-36-18-37(27-48)20-38(19-36)28-48/h5-14,21-22,33-38H,15-20,23-28H2,1-4H3
InChIKeyXBTLTVRXVSJELB-UHFFFAOYSA-N
MW642.97 g/mol
LogP12.22
Rot. Bonds4

About 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene

2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene (PubChem CID 90865603) has the molecular formula C49H54 and a molecular weight of 642.97 g/mol. Its IUPAC name is 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene.

Molecular Properties

Compound Name2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene
PubChem CID90865603
Molecular FormulaC49H54
Molecular Weight642.97 g/mol
Exact Mass642.42
IUPAC Name2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene
SMILESCc1ccc(C2(c3ccc(C)c(C)c3)c3cc(C45CC6CC(CC(C6)C4)C5)ccc3-c3ccc(C45CC6CC(CC(C6)C4)C5)cc32)cc1C
InChIInChI=1S/C49H54/c1-29-5-7-41(13-31(29)3)49(42-8-6-30(2)32(4)14-42)45-21-39(47-23-33-15-34(24-47)17-35(16-33)25-47)9-11-43(45)44-12-10-40(22-46(44)49)48-26-36-18-37(27-48)20-38(19-36)28-48/h5-14,21-22,33-38H,15-20,23-28H2,1-4H3
InChIKeyXBTLTVRXVSJELB-UHFFFAOYSA-N
XLogP12.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.97
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene?
The IUPAC name of 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene (CID 90865603) is 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene.
What is the SMILES notation for 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene?
The canonical SMILES for 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene is Cc1ccc(C2(c3ccc(C)c(C)c3)c3cc(C45CC6CC(CC(C6)C4)C5)ccc3-c3ccc(C45CC6CC(CC(C6)C4)C5)cc32)cc1C.
What is the InChIKey of 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene?
The InChIKey is XBTLTVRXVSJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54/c1-29-5-7-41(13-31(29)3)49(42-8-6-30(2)32(4)14-42)45-21-39(47-23-33-15-34(24-47)17-35(16-33)25-47)9-11-43(45)44-12-10-40(22-46(44)49)48-26-36-18-37(27-48)20-38(19-36)28-48/h5-14,21-22,33-38H,15-20,23-28H2,1-4H3.
What are the key properties of 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene?
2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene has a molecular weight of 642.97 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene is sourced from PubChem (CID 90865603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).