10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione

C29H28O2 — CID 102139289

IUPAC10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione
SMILESCCCCC1(CCCC)c2ccccc2-c2cc3c(cc21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C29H28O2/c1-3-5-15-29(16-6-4-2)25-14-10-9-11-19(25)22-17-23-24(18-26(22)29)28(31)21-13-8-7-12-20(21)27(23)30/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyILVOCSINOWEVBD-UHFFFAOYSA-N
MW408.54 g/mol
LogP7.11
Rot. Bonds6

About 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione

10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione (PubChem CID 102139289) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione.

Molecular Properties

Compound Name10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione
PubChem CID102139289
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione
SMILESCCCCC1(CCCC)c2ccccc2-c2cc3c(cc21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C29H28O2/c1-3-5-15-29(16-6-4-2)25-14-10-9-11-19(25)22-17-23-24(18-26(22)29)28(31)21-13-8-7-12-20(21)27(23)30/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyILVOCSINOWEVBD-UHFFFAOYSA-N
XLogP7.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione with MolForge

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Related Compounds

2,7-bis(9,9-dibutylfluoren-2-yl)fluoren-9-one
CID 102430700
9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol
CID 58544536
bis(9,9-dibutylfluoren-2-yl)borinic acid
CID 140671651
2-bromo-1-(9,9-dibutylfluoren-2-yl)propan-1-one
CID 155647575
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-bromo-9,9-dihexylfluorene
CID 18674600
3-bromo-9,9-dioctylfluorene
CID 139567905
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804

Frequently Asked Questions

What is the IUPAC name of 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione?
The IUPAC name of 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione (CID 102139289) is 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione.
What is the SMILES notation for 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione?
The canonical SMILES for 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione is CCCCC1(CCCC)c2ccccc2-c2cc3c(cc21)C(=O)c1ccccc1C3=O.
What is the InChIKey of 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione?
The InChIKey is ILVOCSINOWEVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2/c1-3-5-15-29(16-6-4-2)25-14-10-9-11-19(25)22-17-23-24(18-26(22)29)28(31)21-13-8-7-12-20(21)27(23)30/h7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione?
10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione has a molecular weight of 408.54 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione is sourced from PubChem (CID 102139289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).