25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C40H34Br6N24 — CID 139091398

IUPAC25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCN1c2cc(ncn2)N(C)c2ncnc(c2Br)N(C)c2ncnc(c2Br)N(C)c2ncnc1c2Br.CN1c2cc(ncn2)N(C)c2ncnc(c2Br)N(C)c2ncnc(c2Br)N(C)c2ncnc1c2Br
InChIInChI=1S/2C20H17Br3N12/c2*1-32-10-5-11(25-6-24-10)33(2)16-13(22)18(29-8-27-16)35(4)20-14(23)19(30-9-31-20)34(3)17-12(21)15(32)26-7-28-17/h2*5-9H,1-4H3
InChIKeyLIESMWJEXBTGJI-UHFFFAOYSA-N
MW1330.30 g/mol
LogP9.04
Rot. Bonds

About 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 139091398) has the molecular formula C40H34Br6N24 and a molecular weight of 1330.30 g/mol. Its IUPAC name is 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID139091398
Molecular FormulaC40H34Br6N24
Molecular Weight1330.30 g/mol
Exact Mass1323.85
IUPAC Name25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCN1c2cc(ncn2)N(C)c2ncnc(c2Br)N(C)c2ncnc(c2Br)N(C)c2ncnc1c2Br.CN1c2cc(ncn2)N(C)c2ncnc(c2Br)N(C)c2ncnc(c2Br)N(C)c2ncnc1c2Br
InChIInChI=1S/2C20H17Br3N12/c2*1-32-10-5-11(25-6-24-10)33(2)16-13(22)18(29-8-27-16)35(4)20-14(23)19(30-9-31-20)34(3)17-12(21)15(32)26-7-28-17/h2*5-9H,1-4H3
InChIKeyLIESMWJEXBTGJI-UHFFFAOYSA-N
XLogP9.04
TPSA232.16 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.30
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 139091398) is 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CN1c2cc(ncn2)N(C)c2ncnc(c2Br)N(C)c2ncnc(c2Br)N(C)c2ncnc1c2Br.CN1c2cc(ncn2)N(C)c2ncnc(c2Br)N(C)c2ncnc(c2Br)N(C)c2ncnc1c2Br.
What is the InChIKey of 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is LIESMWJEXBTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17Br3N12/c2*1-32-10-5-11(25-6-24-10)33(2)16-13(22)18(29-8-27-16)35(4)20-14(23)19(30-9-31-20)34(3)17-12(21)15(32)26-7-28-17/h2*5-9H,1-4H3.
What are the key properties of 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 1330.30 g/mol, XLogP of 9.04, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27-tribromo-2,8,14,20-tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 139091398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).