6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene

C38H32Br2 — CID 132819532

IUPAC6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5cc6cc(-c7ccccc7Br)c(Br)cc6cc5c(c1)c2c34
InChIInChI=1S/C38H32Br2/c1-37(2,3)25-13-21-11-12-22-14-26(38(4,5)6)20-32-29-16-24-18-34(40)30(27-9-7-8-10-33(27)39)17-23(24)15-28(29)31(19-25)35(21)36(22)32/h7-20H,1-6H3
InChIKeySVUPDIUPYGJANC-UHFFFAOYSA-N
MW648.48 g/mol
LogP12.68
Rot. Bonds1

About 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene

6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene (PubChem CID 132819532) has the molecular formula C38H32Br2 and a molecular weight of 648.48 g/mol. Its IUPAC name is 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene.

Molecular Properties

Compound Name6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene
PubChem CID132819532
Molecular FormulaC38H32Br2
Molecular Weight648.48 g/mol
Exact Mass646.09
IUPAC Name6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5cc6cc(-c7ccccc7Br)c(Br)cc6cc5c(c1)c2c34
InChIInChI=1S/C38H32Br2/c1-37(2,3)25-13-21-11-12-22-14-26(38(4,5)6)20-32-29-16-24-18-34(40)30(27-9-7-8-10-33(27)39)17-23(24)15-28(29)31(19-25)35(21)36(22)32/h7-20H,1-6H3
InChIKeySVUPDIUPYGJANC-UHFFFAOYSA-N
XLogP12.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.48
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene with MolForge

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Related Compounds

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CID 58835648
13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene
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14,29,44-tritert-butyltridecacyclo[32.11.1.14,12.119,27.02,33.03,17.06,11.018,32.021,26.036,41.042,46.016,48.031,47]octatetraconta-1(45),2,4,6,8,10,12(48),13,15,17,19,21,23,25,27(47),28,30,32,34,36,38,40,42(46),43-tetracosaene
CID 132518134
9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one
CID 164672110
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
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2-(4-bromophenyl)-5,8,11-tritert-butylperylene
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3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479802

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene?
The IUPAC name of 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene (CID 132819532) is 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene.
What is the SMILES notation for 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene?
The canonical SMILES for 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene is CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5cc6cc(-c7ccccc7Br)c(Br)cc6cc5c(c1)c2c34.
What is the InChIKey of 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene?
The InChIKey is SVUPDIUPYGJANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Br2/c1-37(2,3)25-13-21-11-12-22-14-26(38(4,5)6)20-32-29-16-24-18-34(40)30(27-9-7-8-10-33(27)39)17-23(24)15-28(29)31(19-25)35(21)36(22)32/h7-20H,1-6H3.
What are the key properties of 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene?
6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene has a molecular weight of 648.48 g/mol, XLogP of 12.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene is sourced from PubChem (CID 132819532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).