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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Related Compounds

11-tert-butyl-19-(4-tert-butylphenyl)-42-phenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8(13),9,11,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474165
11-tert-butyl-19-(4-tert-butylphenyl)-39,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8(13),9,11,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474141
5,13,21,29-tetratert-butyl-10,26-bis(4-tert-butylphenyl)nonacyclo[16.14.1.12,9.03,8.011,16.019,24.025,33.027,32.017,34]tetratriaconta-1,3(8),4,6,9,11(16),12,14,17(34),18(33),19(24),20,22,25,27(32),28,30-heptadecaene
CID 44518442
22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068197
3,23-bis(4-tert-butylphenyl)decacyclo[23.11.1.17,15.02,24.04,22.06,20.09,14.027,32.033,37.019,38]octatriaconta-1(36),2,4(22),5,7,9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaene
CID 140699497
6,32-ditert-butyl-17-(4-tert-butylphenyl)tridecacyclo[22.17.2.225,28.13,10.02,20.04,9.011,16.021,42.026,38.027,35.029,34.039,43.018,46]hexatetraconta-1(41),2,4(9),5,7,10(46),11,13,15,17,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 153466628
19,42-bis(3,5-dimethylphenyl)-10,12,16,33,35,39-hexamethylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30(49),31,33,35,37,39,41,43,45,47,51-hexacosaene;16,39-dimethyl-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30(49),31,33,35,37,39,41,43,45,47,51-hexacosaene;16,39-dimethyl-11,34-di(propan-2-yl)-19,42-bis(4-propan-2-ylphenyl)pentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8(13),9,11,14,16,18,20,22,24,26,28,30(49),31(36),32,34,37,39,41,43,45,47,51-hexacosaene;16-naphthalen-1-yl-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene;11,16,34,39-tetratert-butyl-19,42-bis(4-tert-butylphenyl)pentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8(13),9,11,14,16,18,20,22,24,26,28,30(49),31(36),32,34,37,39,41,43,45,47,51-hexacosaene
CID 159521440
8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068341
3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene
CID 67349188
3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 58068305
9,13-ditert-butyl-3,19-diphenylundecacyclo[22.12.2.17,11.125,29.02,20.04,18.06,16.021,37.034,38.015,40.033,39]tetraconta-1(36),2,4(18),5,7,9,11,13,15(40),16,19,21(37),22,24(38),25,27,29(39),30,32,34-icosaene
CID 123915756
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507

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).