5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]

C36H30 — CID 142480511

IUPAC5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]
SMILESCc1ccc2c(c1)-c1c(Cc3ccccc3)cccc1C21c2ccccc2C(C)(C)c2ccccc21
InChIInChI=1S/C36H30/c1-24-20-21-28-27(22-24)34-26(23-25-12-5-4-6-13-25)14-11-19-33(34)36(28)31-17-9-7-15-29(31)35(2,3)30-16-8-10-18-32(30)36/h4-22H,23H2,1-3H3
InChIKeyJCJOVTGHAFYPKC-UHFFFAOYSA-N
MW462.64 g/mol
LogP8.59
Rot. Bonds2

About 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]

5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene] (PubChem CID 142480511) has the molecular formula C36H30 and a molecular weight of 462.64 g/mol. Its IUPAC name is 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene].

Molecular Properties

Compound Name5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]
PubChem CID142480511
Molecular FormulaC36H30
Molecular Weight462.64 g/mol
Exact Mass462.23
IUPAC Name5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]
SMILESCc1ccc2c(c1)-c1c(Cc3ccccc3)cccc1C21c2ccccc2C(C)(C)c2ccccc21
InChIInChI=1S/C36H30/c1-24-20-21-28-27(22-24)34-26(23-25-12-5-4-6-13-25)14-11-19-33(34)36(28)31-17-9-7-15-29(31)35(2,3)30-16-8-10-18-32(30)36/h4-22H,23H2,1-3H3
InChIKeyJCJOVTGHAFYPKC-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

[5'-(aminomethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]methanamine
CID 142480538
5'-[(3-methylphenyl)methyl]-9,9'-spirobi[fluorene]-2'-amine
CID 129311002
3'-benzyl-5'-(cyclohexa-2,4-dien-1-ylmethyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]
CID 142480319
4'-[(4-phenylphenyl)methyl]-9,9'-spirobi[fluorene]
CID 147357174
3,4'-dimethyl-9,9'-spirobi[fluorene]
CID 145204038
5'-benzyl-9,9'-spirobi[fluorene]-1'-amine
CID 166668134
2',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504500
4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
9,9-bis[3,5-bis[3-(3,5-diphenylphenyl)phenyl]phenyl]-5,14,14-trimethylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 164755351
2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 177102314
2-methyl-9,9-diphenylfluorene;3-methyl-9,9-diphenylfluorene;4-methyl-9,9-diphenylfluorene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene;4,9,9-trimethylfluorene
CID 159829393
3'-[(3,5-dimethylphenyl)methyl]-5'-ethylspiro[9H-anthracene-10,9'-fluorene]
CID 159068130

Frequently Asked Questions

What is the IUPAC name of 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]?
The IUPAC name of 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene] (CID 142480511) is 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene].
What is the SMILES notation for 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]?
The canonical SMILES for 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene] is Cc1ccc2c(c1)-c1c(Cc3ccccc3)cccc1C21c2ccccc2C(C)(C)c2ccccc21.
What is the InChIKey of 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]?
The InChIKey is JCJOVTGHAFYPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30/c1-24-20-21-28-27(22-24)34-26(23-25-12-5-4-6-13-25)14-11-19-33(34)36(28)31-17-9-7-15-29(31)35(2,3)30-16-8-10-18-32(30)36/h4-22H,23H2,1-3H3.
What are the key properties of 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene]?
5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene] has a molecular weight of 462.64 g/mol, XLogP of 8.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-benzyl-3',9,9-trimethylspiro[anthracene-10,9'-fluorene] is sourced from PubChem (CID 142480511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).