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

C42H47Br — CID 10817810

IUPAC6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
SMILESCC(C)(C)c1cc2c(/C=C\c3c4cc(C(C)(C)C)cc3CCc3cc(Br)cc(c3)CC4)c(c1)CCc1cccc(c1)CC2
InChIInChI=1S/C42H47Br/c1-41(2,3)36-24-32-14-10-28-8-7-9-29(20-28)11-15-33(25-36)39(32)18-19-40-34-16-12-30-21-31(23-38(43)22-30)13-17-35(40)27-37(26-34)42(4,5)6/h7-9,18-27H,10-17H2,1-6H3/b19-18-
InChIKeyCVEWZRJXEQLXLQ-HNENSFHCSA-N
MW631.74 g/mol
LogP10.98
Rot. Bonds2

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

6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene (PubChem CID 10817810) has the molecular formula C42H47Br and a molecular weight of 631.74 g/mol. Its IUPAC name is 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene.

Molecular Properties

Compound Name6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
PubChem CID10817810
Molecular FormulaC42H47Br
Molecular Weight631.74 g/mol
Exact Mass630.29
IUPAC Name6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
SMILESCC(C)(C)c1cc2c(/C=C\c3c4cc(C(C)(C)C)cc3CCc3cc(Br)cc(c3)CC4)c(c1)CCc1cccc(c1)CC2
InChIInChI=1S/C42H47Br/c1-41(2,3)36-24-32-14-10-28-8-7-9-29(20-28)11-15-33(25-36)39(32)18-19-40-34-16-12-30-21-31(23-38(43)22-30)13-17-35(40)27-37(26-34)42(4,5)6/h7-9,18-27H,10-17H2,1-6H3/b19-18-
InChIKeyCVEWZRJXEQLXLQ-HNENSFHCSA-N
XLogP10.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The IUPAC name of 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene (CID 10817810) is 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene.
What is the SMILES notation for 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The canonical SMILES for 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene is CC(C)(C)c1cc2c(/C=C\c3c4cc(C(C)(C)C)cc3CCc3cc(Br)cc(c3)CC4)c(c1)CCc1cccc(c1)CC2.
What is the InChIKey of 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The InChIKey is CVEWZRJXEQLXLQ-HNENSFHCSA-N. The full InChI is InChI=1S/C42H47Br/c1-41(2,3)36-24-32-14-10-28-8-7-9-29(20-28)11-15-33(25-36)39(32)18-19-40-34-16-12-30-21-31(23-38(43)22-30)13-17-35(40)27-37(26-34)42(4,5)6/h7-9,18-27H,10-17H2,1-6H3/b19-18-.
What are the key properties of 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene has a molecular weight of 631.74 g/mol, XLogP of 10.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-tert-butyl-15-[(Z)-2-(13-tert-butyl-15-tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene is sourced from PubChem (CID 10817810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).