4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]

C32H30 — CID 123201357

IUPAC4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]
SMILESCCCc1ccc2c(c1C)C1=C(C=CC(C)(C)C=C1)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C32H30/c1-5-10-22-15-16-29-30(21(22)2)25-17-19-31(3,4)20-18-28(25)32(29)26-13-8-6-11-23(26)24-12-7-9-14-27(24)32/h6-9,11-20H,5,10H2,1-4H3
InChIKeyQKDVNPXIDJYSOK-UHFFFAOYSA-N
MW414.59 g/mol
LogP8.18
Rot. Bonds2

About 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]

4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene] (PubChem CID 123201357) has the molecular formula C32H30 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene].

Molecular Properties

Compound Name4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]
PubChem CID123201357
Molecular FormulaC32H30
Molecular Weight414.59 g/mol
Exact Mass414.23
IUPAC Name4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]
SMILESCCCc1ccc2c(c1C)C1=C(C=CC(C)(C)C=C1)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C32H30/c1-5-10-22-15-16-29-30(21(22)2)25-17-19-31(3,4)20-18-28(25)32(29)26-13-8-6-11-23(26)24-12-7-9-14-27(24)32/h6-9,11-20H,5,10H2,1-4H3
InChIKeyQKDVNPXIDJYSOK-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-methyl-9-propylfluorene
CID 13283188
N,N-dimethylethanamine;9,9'-spirobi[fluorene]
CID 165010246
4-methyl-3-(2-methylphenyl)-9,9'-spirobi[fluorene]
CID 144864353
9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-9-(4-methylphenyl)fluorene
CID 123478090
CID 102532137
CID 102532137
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
2-ethenyl-1',1',2',3'-tetramethyl-3-propylspiro[indene-1,4'-naphthalene]
CID 145291947
9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene
CID 158571367
1'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 153412677
9,9-diphenylfluorene;propane
CID 158205050
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
(3Z,6Z)-13-methyl-2,8-dimethylidene-13-phenylspiro[bicyclo[8.5.0]pentadeca-1(10),3,6,11,14-pentaene-9,9'-fluorene]
CID 145331695

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]?
The IUPAC name of 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene] (CID 123201357) is 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene].
What is the SMILES notation for 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]?
The canonical SMILES for 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene] is CCCc1ccc2c(c1C)C1=C(C=CC(C)(C)C=C1)C21c2ccccc2-c2ccccc21.
What is the InChIKey of 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]?
The InChIKey is QKDVNPXIDJYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30/c1-5-10-22-15-16-29-30(21(22)2)25-17-19-31(3,4)20-18-28(25)32(29)26-13-8-6-11-23(26)24-12-7-9-14-27(24)32/h6-9,11-20H,5,10H2,1-4H3.
What are the key properties of 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene]?
4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene] has a molecular weight of 414.59 g/mol, XLogP of 8.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-propylspiro[benzo[a]azulene-10,9'-fluorene] is sourced from PubChem (CID 123201357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).