4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene

C76H36Br12 — CID 139039140

IUPAC4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene
SMILESBrc1ccc2c(c1)C13c4cc(Br)ccc4-c4ccc(Br)cc4C1(c1cc(Br)ccc1-2)c1cc(Br)ccc1-c1ccc(Br)cc13.Brc1ccc2c(c1)C13c4cc(Br)ccc4-c4ccc(Br)cc4C1(c1cc(Br)ccc1-2)c1cc(Br)ccc1-c1ccc(Br)cc13
InChIInChI=1S/2C38H18Br6/c2*39-19-1-7-25-26-8-2-20(40)14-32(26)38-35-17-23(43)5-11-29(35)27-9-3-21(41)15-33(27)37(38,31(25)13-19)34-16-22(42)4-10-28(34)30-12-6-24(44)18-36(30)38/h2*1-18H
InChIKeyQJHUCUXTHSERLE-UHFFFAOYSA-N
MW1907.97 g/mol
LogP27.14
Rot. Bonds

About 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene

4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene (PubChem CID 139039140) has the molecular formula C76H36Br12 and a molecular weight of 1907.97 g/mol. Its IUPAC name is 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene.

Molecular Properties

Compound Name4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene
PubChem CID139039140
Molecular FormulaC76H36Br12
Molecular Weight1907.97 g/mol
Exact Mass1895.30
IUPAC Name4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene
SMILESBrc1ccc2c(c1)C13c4cc(Br)ccc4-c4ccc(Br)cc4C1(c1cc(Br)ccc1-2)c1cc(Br)ccc1-c1ccc(Br)cc13.Brc1ccc2c(c1)C13c4cc(Br)ccc4-c4ccc(Br)cc4C1(c1cc(Br)ccc1-2)c1cc(Br)ccc1-c1ccc(Br)cc13
InChIInChI=1S/2C38H18Br6/c2*39-19-1-7-25-26-8-2-20(40)14-32(26)38-35-17-23(43)5-11-29(35)27-9-3-21(41)15-33(27)37(38,31(25)13-19)34-16-22(42)4-10-28(34)30-12-6-24(44)18-36(30)38/h2*1-18H
InChIKeyQJHUCUXTHSERLE-UHFFFAOYSA-N
XLogP27.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001907.97
LogP ≤ 527.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene?
The IUPAC name of 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene (CID 139039140) is 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene.
What is the SMILES notation for 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene?
The canonical SMILES for 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene is Brc1ccc2c(c1)C13c4cc(Br)ccc4-c4ccc(Br)cc4C1(c1cc(Br)ccc1-2)c1cc(Br)ccc1-c1ccc(Br)cc13.Brc1ccc2c(c1)C13c4cc(Br)ccc4-c4ccc(Br)cc4C1(c1cc(Br)ccc1-2)c1cc(Br)ccc1-c1ccc(Br)cc13.
What is the InChIKey of 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene?
The InChIKey is QJHUCUXTHSERLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H18Br6/c2*39-19-1-7-25-26-8-2-20(40)14-32(26)38-35-17-23(43)5-11-29(35)27-9-3-21(41)15-33(27)37(38,31(25)13-19)34-16-22(42)4-10-28(34)30-12-6-24(44)18-36(30)38/h2*1-18H.
What are the key properties of 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene?
4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene has a molecular weight of 1907.97 g/mol, XLogP of 27.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,17,24,29,36-hexabromononacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24,27(32),28,30,33(38),34,36-octadecaene is sourced from PubChem (CID 139039140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).