3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]

C42H36 — CID 142480319

IUPAC3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]
SMILESCC1(C)c2ccccc2C2(c3ccc(Cc4ccccc4)cc3-c3c(CC4C=CC=CC4)cccc32)c2ccccc21
InChIInChI=1S/C42H36/c1-41(2)35-19-9-11-21-37(35)42(38-22-12-10-20-36(38)41)34-25-24-31(26-29-14-5-3-6-15-29)28-33(34)40-32(18-13-23-39(40)42)27-30-16-7-4-8-17-30/h3-16,18-25,28,30H,17,26-27H2,1-2H3
InChIKeyJKFSMEVXNHMDNK-UHFFFAOYSA-N
MW540.75 g/mol
LogP9.95
Rot. Bonds4

About 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]

3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene] (PubChem CID 142480319) has the molecular formula C42H36 and a molecular weight of 540.75 g/mol. Its IUPAC name is 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene].

Molecular Properties

Compound Name3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]
PubChem CID142480319
Molecular FormulaC42H36
Molecular Weight540.75 g/mol
Exact Mass540.28
IUPAC Name3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]
SMILESCC1(C)c2ccccc2C2(c3ccc(Cc4ccccc4)cc3-c3c(CC4C=CC=CC4)cccc32)c2ccccc21
InChIInChI=1S/C42H36/c1-41(2)35-19-9-11-21-37(35)42(38-22-12-10-20-36(38)41)34-25-24-31(26-29-14-5-3-6-15-29)28-33(34)40-32(18-13-23-39(40)42)27-30-16-7-4-8-17-30/h3-16,18-25,28,30H,17,26-27H2,1-2H3
InChIKeyJKFSMEVXNHMDNK-UHFFFAOYSA-N
XLogP9.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene] with MolForge

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Related Compounds

5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142480511
[5'-(aminomethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]methanamine
CID 142480538
3'-[(3,5-dimethylphenyl)methyl]-5'-ethylspiro[9H-anthracene-10,9'-fluorene]
CID 159068130
2-(cyclohexa-2,4-dien-1-ylmethyl)-N,N-dimethylaniline
CID 163487751
6-benzyl-9,9-dimethylfluoren-3-amine
CID 129301138
4'-[(4-phenylphenyl)methyl]-9,9'-spirobi[fluorene]
CID 147357174
2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine
CID 139499514
5'-[(3-methylphenyl)methyl]-9,9'-spirobi[fluorene]-2'-amine
CID 129311002
3-benzyl-10-phenylspiro[acridine-9,9'-fluorene]
CID 158758240
5'-benzyl-9,9'-spirobi[fluorene]-1'-amine
CID 166668134
4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
2'-ethyl-9,9-dimethylspiro[anthracene-10,9'-fluorene]
CID 142481262

Frequently Asked Questions

What is the IUPAC name of 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]?
The IUPAC name of 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene] (CID 142480319) is 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene].
What is the SMILES notation for 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]?
The canonical SMILES for 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene] is CC1(C)c2ccccc2C2(c3ccc(Cc4ccccc4)cc3-c3c(CC4C=CC=CC4)cccc32)c2ccccc21.
What is the InChIKey of 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]?
The InChIKey is JKFSMEVXNHMDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36/c1-41(2)35-19-9-11-21-37(35)42(38-22-12-10-20-36(38)41)34-25-24-31(26-29-14-5-3-6-15-29)28-33(34)40-32(18-13-23-39(40)42)27-30-16-7-4-8-17-30/h3-16,18-25,28,30H,17,26-27H2,1-2H3.
What are the key properties of 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]?
3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene] has a molecular weight of 540.75 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene] is sourced from PubChem (CID 142480319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).