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

C28H31BrO — CID 10576053

IUPAC2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol
SMILESCC(C)(C)c1cc2c(C(O)Cc3ccc(Br)cc3)c(c1)CCc1cccc(c1)CC2
InChIInChI=1S/C28H31BrO/c1-28(2,3)24-17-22-11-7-19-5-4-6-20(15-19)8-12-23(18-24)27(22)26(30)16-21-9-13-25(29)14-10-21/h4-6,9-10,13-15,17-18,26,30H,7-8,11-12,16H2,1-3H3
InChIKeyRXPSOPGBQABEBE-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.91
Rot. Bonds3

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

2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol (PubChem CID 10576053) has the molecular formula C28H31BrO and a molecular weight of 463.46 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol
PubChem CID10576053
Molecular FormulaC28H31BrO
Molecular Weight463.46 g/mol
Exact Mass462.16
IUPAC Name2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol
SMILESCC(C)(C)c1cc2c(C(O)Cc3ccc(Br)cc3)c(c1)CCc1cccc(c1)CC2
InChIInChI=1S/C28H31BrO/c1-28(2,3)24-17-22-11-7-19-5-4-6-20(15-19)8-12-23(18-24)27(22)26(30)16-21-9-13-25(29)14-10-21/h4-6,9-10,13-15,17-18,26,30H,7-8,11-12,16H2,1-3H3
InChIKeyRXPSOPGBQABEBE-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 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol with MolForge

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Related Compounds

Bromadiolone metabolite Unk 1
CID 139595396
Bromadiolone metabolite,M9
CID 139595937
Doretinel
CID 6435712
(3-Bromonaphthalen-2-yl)methanol
CID 264948
1-Naphthalenol, 3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-
CID 92048
[4-Tert-butyl-2-(4-phenylphenyl)-6-propan-2-ylphenyl]methanol
CID 57390395
[4-Tert-butyl-2-(3-phenylphenyl)-6-propan-2-ylphenyl]methanol
CID 57393989
(4-Tert-butyl-2-naphthalen-2-yl-6-propan-2-ylphenyl)methanol
CID 57395755
(4-Tert-butyl-2-naphthalen-1-yl-6-propan-2-ylphenyl)methanol
CID 57399211
1-Anthracen-2-YL-ethanol
CID 4143652
2-Bromo-1-(naphthalen-2-yl)ethan-1-ol
CID 13102054
2-[(4-methylphenyl)methyl]-2-[(E)-2-phenylethenyl]-3,4-dihydro-1H-naphthalen-1-ol
CID 53230822

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol?
The IUPAC name of 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol (CID 10576053) is 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol.
What is the SMILES notation for 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol?
The canonical SMILES for 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol is CC(C)(C)c1cc2c(C(O)Cc3ccc(Br)cc3)c(c1)CCc1cccc(c1)CC2.
What is the InChIKey of 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol?
The InChIKey is RXPSOPGBQABEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrO/c1-28(2,3)24-17-22-11-7-19-5-4-6-20(15-19)8-12-23(18-24)27(22)26(30)16-21-9-13-25(29)14-10-21/h4-6,9-10,13-15,17-18,26,30H,7-8,11-12,16H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol?
2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol 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 2-(4-bromophenyl)-1-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethanol is sourced from PubChem (CID 10576053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).