6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene

C41H35Br — CID 146536643

IUPAC6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene
SMILESCc1cc2c(-c3ccc(C(C)(C)C)cc3)c3c4cccc5c(Br)ccc(c54)c3c3c4ccc(C(C)(C)C)cc4c(c1)c23
InChIInChI=1S/C41H35Br/c1-22-19-31-30-21-25(41(5,6)7)15-16-26(30)37-36(31)32(20-22)34(23-11-13-24(14-12-23)40(2,3)4)38-28-10-8-9-27-33(42)18-17-29(35(27)28)39(37)38/h8-21H,1-7H3
InChIKeyDRAABWKOPBQACE-UHFFFAOYSA-N
MW607.64 g/mol
LogP12.81
Rot. Bonds1

About 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene

6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene (PubChem CID 146536643) has the molecular formula C41H35Br and a molecular weight of 607.64 g/mol. Its IUPAC name is 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene.

Molecular Properties

Compound Name6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene
PubChem CID146536643
Molecular FormulaC41H35Br
Molecular Weight607.64 g/mol
Exact Mass606.19
IUPAC Name6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene
SMILESCc1cc2c(-c3ccc(C(C)(C)C)cc3)c3c4cccc5c(Br)ccc(c54)c3c3c4ccc(C(C)(C)C)cc4c(c1)c23
InChIInChI=1S/C41H35Br/c1-22-19-31-30-21-25(41(5,6)7)15-16-26(30)37-36(31)32(20-22)34(23-11-13-24(14-12-23)40(2,3)4)38-28-10-8-9-27-33(42)18-17-29(35(27)28)39(37)38/h8-21H,1-7H3
InChIKeyDRAABWKOPBQACE-UHFFFAOYSA-N
XLogP12.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene?
The IUPAC name of 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene (CID 146536643) is 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene.
What is the SMILES notation for 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene?
The canonical SMILES for 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene is Cc1cc2c(-c3ccc(C(C)(C)C)cc3)c3c4cccc5c(Br)ccc(c54)c3c3c4ccc(C(C)(C)C)cc4c(c1)c23.
What is the InChIKey of 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene?
The InChIKey is DRAABWKOPBQACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35Br/c1-22-19-31-30-21-25(41(5,6)7)15-16-26(30)37-36(31)32(20-22)34(23-11-13-24(14-12-23)40(2,3)4)38-28-10-8-9-27-33(42)18-17-29(35(27)28)39(37)38/h8-21H,1-7H3.
What are the key properties of 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene?
6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene has a molecular weight of 607.64 g/mol, XLogP of 12.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-21-tert-butyl-13-(4-tert-butylphenyl)-16-methylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19(24),20,22-tridecaene is sourced from PubChem (CID 146536643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).