1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol

C28H31BrO — CID 10600171

IUPAC1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol
SMILESCC(C)(C)c1cc2c(C(O)Cc3ccccc3)c(c1)CCc1cc(Br)cc(c1)CC2
InChIInChI=1S/C28H31BrO/c1-28(2,3)24-17-22-11-9-20-13-21(15-25(29)14-20)10-12-23(18-24)27(22)26(30)16-19-7-5-4-6-8-19/h4-8,13-15,17-18,26,30H,9-12,16H2,1-3H3
InChIKeyLFTJUKXKASKHPN-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.91
Rot. Bonds3

About 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol

1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol (PubChem CID 10600171) has the molecular formula C28H31BrO and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol.

Molecular Properties

Compound Name1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol
PubChem CID10600171
Molecular FormulaC28H31BrO
Molecular Weight463.46 g/mol
Exact Mass462.16
IUPAC Name1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol
SMILESCC(C)(C)c1cc2c(C(O)Cc3ccccc3)c(c1)CCc1cc(Br)cc(c1)CC2
InChIInChI=1S/C28H31BrO/c1-28(2,3)24-17-22-11-9-20-13-21(15-25(29)14-20)10-12-23(18-24)27(22)26(30)16-19-7-5-4-6-8-19/h4-8,13-15,17-18,26,30H,9-12,16H2,1-3H3
InChIKeyLFTJUKXKASKHPN-UHFFFAOYSA-N
XLogP6.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol?
The IUPAC name of 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol (CID 10600171) is 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol.
What is the SMILES notation for 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol?
The canonical SMILES for 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol is CC(C)(C)c1cc2c(C(O)Cc3ccccc3)c(c1)CCc1cc(Br)cc(c1)CC2.
What is the InChIKey of 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol?
The InChIKey is LFTJUKXKASKHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrO/c1-28(2,3)24-17-22-11-9-20-13-21(15-25(29)14-20)10-12-23(18-24)27(22)26(30)16-19-7-5-4-6-8-19/h4-8,13-15,17-18,26,30H,9-12,16H2,1-3H3.
What are the key properties of 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol?
1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol has a molecular weight of 463.46 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)-2-phenylethanol is sourced from PubChem (CID 10600171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).