6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene

C26H8Br4N4 — CID 59167596

IUPAC6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
SMILESBrc1cc2nc3c(nc2cc1Br)-c1ccc2c4c(ccc-3c14)-c1nc3cc(Br)c(Br)cc3nc1-2
InChIInChI=1S/C26H8Br4N4/c27-13-5-17-18(6-14(13)28)33-25-11-3-4-12-22-10(2-1-9(21(11)22)23(25)31-17)24-26(12)34-20-8-16(30)15(29)7-19(20)32-24/h1-8H
InChIKeyZEUKCAWSVKWWII-UHFFFAOYSA-N
MW695.99 g/mol
LogP9.07
Rot. Bonds

About 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene

6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene (PubChem CID 59167596) has the molecular formula C26H8Br4N4 and a molecular weight of 695.99 g/mol. Its IUPAC name is 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene.

Molecular Properties

Compound Name6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
PubChem CID59167596
Molecular FormulaC26H8Br4N4
Molecular Weight695.99 g/mol
Exact Mass691.75
IUPAC Name6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
SMILESBrc1cc2nc3c(nc2cc1Br)-c1ccc2c4c(ccc-3c14)-c1nc3cc(Br)c(Br)cc3nc1-2
InChIInChI=1S/C26H8Br4N4/c27-13-5-17-18(6-14(13)28)33-25-11-3-4-12-22-10(2-1-9(21(11)22)23(25)31-17)24-26(12)34-20-8-16(30)15(29)7-19(20)32-24/h1-8H
InChIKeyZEUKCAWSVKWWII-UHFFFAOYSA-N
XLogP9.07
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.99
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The IUPAC name of 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene (CID 59167596) is 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene.
What is the SMILES notation for 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The canonical SMILES for 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene is Brc1cc2nc3c(nc2cc1Br)-c1ccc2c4c(ccc-3c14)-c1nc3cc(Br)c(Br)cc3nc1-2.
What is the InChIKey of 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The InChIKey is ZEUKCAWSVKWWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H8Br4N4/c27-13-5-17-18(6-14(13)28)33-25-11-3-4-12-22-10(2-1-9(21(11)22)23(25)31-17)24-26(12)34-20-8-16(30)15(29)7-19(20)32-24/h1-8H.
What are the key properties of 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene has a molecular weight of 695.99 g/mol, XLogP of 9.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,20,21-tetrabromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene is sourced from PubChem (CID 59167596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).