2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]

C40H40 — CID 169055143

IUPAC2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]
SMILESCc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(-c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)c1
InChIInChI=1S/C40H40/c1-26-16-32(30-8-11-34(12-9-30)39-23-27-18-28(24-39)20-29(19-27)25-39)21-33(17-26)31-10-13-36-35-6-2-3-7-37(35)40(38(36)22-31)14-4-5-15-40/h2-3,6-13,16-17,21-22,27-29H,4-5,14-15,18-20,23-25H2,1H3
InChIKeyNMOKOTRBZGLDBV-UHFFFAOYSA-N
MW520.76 g/mol
LogP10.64
Rot. Bonds3

About 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]

2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene] (PubChem CID 169055143) has the molecular formula C40H40 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene].

Molecular Properties

Compound Name2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]
PubChem CID169055143
Molecular FormulaC40H40
Molecular Weight520.76 g/mol
Exact Mass520.31
IUPAC Name2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]
SMILESCc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(-c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)c1
InChIInChI=1S/C40H40/c1-26-16-32(30-8-11-34(12-9-30)39-23-27-18-28(24-39)20-29(19-27)25-39)21-33(17-26)31-10-13-36-35-6-2-3-7-37(35)40(38(36)22-31)14-4-5-15-40/h2-3,6-13,16-17,21-22,27-29H,4-5,14-15,18-20,23-25H2,1H3
InChIKeyNMOKOTRBZGLDBV-UHFFFAOYSA-N
XLogP10.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808389
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554
3'-(4-methylphenyl)spiro[cyclopentane-1,9'-fluorene]
CID 58389877
2'-(3-methyl-5-spiro[1,3-dihydrocyclopenta[b]naphthalene-2,9'-fluorene]-2'-ylphenyl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,9'-fluorene]
CID 58793008
2'-(6-spiro[cyclopentane-1,9'-fluorene]-2'-ylnaphthalen-2-yl)spiro[cyclopentane-1,9'-fluorene]
CID 58814373
2'-(3,5-ditert-butylphenyl)spiro[cyclopentane-1,9'-fluorene]
CID 170924915
[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705247
1-[4-[4-(3-methyl-5-phenylphenyl)phenyl]naphthalen-1-yl]adamantane
CID 169055147
1-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]-9-phenylcarbazole
CID 169054774
2-(1-adamantyl)-9,9-dimethylfluorene
CID 59217277
N-[4-[4-(1-adamantyl)phenyl]-2,6-dimethylphenyl]-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155220894
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
CID 86630166

Frequently Asked Questions

What is the IUPAC name of 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]?
The IUPAC name of 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene] (CID 169055143) is 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene].
What is the SMILES notation for 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]?
The canonical SMILES for 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene] is Cc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(-c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)c1.
What is the InChIKey of 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]?
The InChIKey is NMOKOTRBZGLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40/c1-26-16-32(30-8-11-34(12-9-30)39-23-27-18-28(24-39)20-29(19-27)25-39)21-33(17-26)31-10-13-36-35-6-2-3-7-37(35)40(38(36)22-31)14-4-5-15-40/h2-3,6-13,16-17,21-22,27-29H,4-5,14-15,18-20,23-25H2,1H3.
What are the key properties of 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]?
2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene] has a molecular weight of 520.76 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene] is sourced from PubChem (CID 169055143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).