15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene

C31H44 — CID 86062212

IUPAC15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cccc3c2-c2c(cccc21)CC3
InChIInChI=1S/C31H44/c1-5-9-13-23(7-3)21-31(22-24(8-4)14-10-6-2)27-17-11-15-25-19-20-26-16-12-18-28(31)30(26)29(25)27/h11-12,15-18,23-24H,5-10,13-14,19-22H2,1-4H3
InChIKeyUHUVVQKTFIBVPL-UHFFFAOYSA-N
MW416.69 g/mol
LogP9.26
Rot. Bonds12

About 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene

15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene (PubChem CID 86062212) has the molecular formula C31H44 and a molecular weight of 416.69 g/mol. Its IUPAC name is 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene.

Molecular Properties

Compound Name15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
PubChem CID86062212
Molecular FormulaC31H44
Molecular Weight416.69 g/mol
Exact Mass416.34
IUPAC Name15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cccc3c2-c2c(cccc21)CC3
InChIInChI=1S/C31H44/c1-5-9-13-23(7-3)21-31(22-24(8-4)14-10-6-2)27-17-11-15-25-19-20-26-16-12-18-28(31)30(26)29(25)27/h11-12,15-18,23-24H,5-10,13-14,19-22H2,1-4H3
InChIKeyUHUVVQKTFIBVPL-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(2-ethylhexyl)-1,3-dihydroinden-2-amine
CID 63408261
2,7-bis[4-[9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-9,9-bis(2-ethylhexyl)fluorene
CID 101111092
9-[9,9-bis(2-ethylhexyl)fluoren-2-yl]anthracene
CID 101402218
2-(2-ethylhexyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 65408549
1-(2-ethylhexyl)-6-methoxy-2,3-dihydroinden-1-ol
CID 79374993
2,7-bis(4-bromophenyl)-9,9-bis(2-ethylhexyl)fluorene
CID 86093242
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479734
9-ethyl-3-[7-(9-ethylcarbazol-3-yl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]carbazole
CID 101417664
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479733
3-(2-ethylhexyl)-3-phenylazetidine
CID 79451049
1-(2-ethylbutyl)-2,3-dihydroinden-1-amine
CID 82919598
[4-[7-(4-benzoylphenyl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-phenylmethanone
CID 71131328

Frequently Asked Questions

What is the IUPAC name of 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?
The IUPAC name of 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene (CID 86062212) is 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene.
What is the SMILES notation for 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?
The canonical SMILES for 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene is CCCCC(CC)CC1(CC(CC)CCCC)c2cccc3c2-c2c(cccc21)CC3.
What is the InChIKey of 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?
The InChIKey is UHUVVQKTFIBVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44/c1-5-9-13-23(7-3)21-31(22-24(8-4)14-10-6-2)27-17-11-15-25-19-20-26-16-12-18-28(31)30(26)29(25)27/h11-12,15-18,23-24H,5-10,13-14,19-22H2,1-4H3.
What are the key properties of 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?
15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene has a molecular weight of 416.69 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene is sourced from PubChem (CID 86062212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).