6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene

C32H20Br4N4S — CID 160602936

IUPAC6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
SMILESBrc1ccc2c(c1)[nH]c1c2c2[nH]c3cc(Br)ccc3c2c2[nH]c3cc(Br)ccc3c12.Brc1ccc2cc[nH]c2c1.S
InChIInChI=1S/C24H12Br3N3.C8H6BrN.H2S/c25-10-1-4-13-16(7-10)28-22-19(13)23-21(14-5-2-11(26)8-17(14)29-23)24-20(22)15-6-3-12(27)9-18(15)30-24;9-7-2-1-6-3-4-10-8(6)5-7;/h1-9,28-30H;1-5,10H;1H2
InChIKeyRENADNNUJNJTQM-UHFFFAOYSA-N
MW812.22 g/mol
LogP11.92
Rot. Bonds

About 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene

6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene (PubChem CID 160602936) has the molecular formula C32H20Br4N4S and a molecular weight of 812.22 g/mol. Its IUPAC name is 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene.

Molecular Properties

Compound Name6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
PubChem CID160602936
Molecular FormulaC32H20Br4N4S
Molecular Weight812.22 g/mol
Exact Mass807.81
IUPAC Name6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
SMILESBrc1ccc2c(c1)[nH]c1c2c2[nH]c3cc(Br)ccc3c2c2[nH]c3cc(Br)ccc3c12.Brc1ccc2cc[nH]c2c1.S
InChIInChI=1S/C24H12Br3N3.C8H6BrN.H2S/c25-10-1-4-13-16(7-10)28-22-19(13)23-21(14-5-2-11(26)8-17(14)29-23)24-20(22)15-6-3-12(27)9-18(15)30-24;9-7-2-1-6-3-4-10-8(6)5-7;/h1-9,28-30H;1-5,10H;1H2
InChIKeyRENADNNUJNJTQM-UHFFFAOYSA-N
XLogP11.92
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.22
LogP ≤ 511.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?
The IUPAC name of 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene (CID 160602936) is 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene.
What is the SMILES notation for 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?
The canonical SMILES for 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene is Brc1ccc2c(c1)[nH]c1c2c2[nH]c3cc(Br)ccc3c2c2[nH]c3cc(Br)ccc3c12.Brc1ccc2cc[nH]c2c1.S.
What is the InChIKey of 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?
The InChIKey is RENADNNUJNJTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Br3N3.C8H6BrN.H2S/c25-10-1-4-13-16(7-10)28-22-19(13)23-21(14-5-2-11(26)8-17(14)29-23)24-20(22)15-6-3-12(27)9-18(15)30-24;9-7-2-1-6-3-4-10-8(6)5-7;/h1-9,28-30H;1-5,10H;1H2.
What are the key properties of 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?
6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene has a molecular weight of 812.22 g/mol, XLogP of 11.92, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indole;sulfane;6,15,24-tribromo-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene is sourced from PubChem (CID 160602936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).