25,27-dibromo-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

C20H18Br2N12 — CID 46177245

IUPAC25,27-dibromo-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)c2cc(ncn2)N(C)c2ncnc1c2Br
InChIInChI=1S/C20H18Br2N12/c1-31-11-5-12(24-7-23-11)32(2)19-16(22)20(30-10-29-19)34(4)14-6-13(25-8-26-14)33(3)18-15(21)17(31)27-9-28-18/h5-10H,1-4H3
InChIKeyOULMBCPDBOTPRD-UHFFFAOYSA-N
MW586.26 g/mol
LogP3.76
Rot. Bonds

About 25,27-dibromo-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

25,27-dibromo-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 46177245) has the molecular formula C20H18Br2N12 and a molecular weight of 586.26 g/mol. Its IUPAC name is 25,27-dibromo-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 Name25,27-dibromo-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 CID46177245
Molecular FormulaC20H18Br2N12
Molecular Weight586.26 g/mol
Exact Mass584.01
IUPAC Name25,27-dibromo-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)c2cc(ncn2)N(C)c2ncnc1c2Br
InChIInChI=1S/C20H18Br2N12/c1-31-11-5-12(24-7-23-11)32(2)19-16(22)20(30-10-29-19)34(4)14-6-13(25-8-26-14)33(3)18-15(21)17(31)27-9-28-18/h5-10H,1-4H3
InChIKeyOULMBCPDBOTPRD-UHFFFAOYSA-N
XLogP3.76
TPSA116.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 25,27-dibromo-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 25,27-dibromo-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 25,27-dibromo-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 46177245) is 25,27-dibromo-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 25,27-dibromo-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 25,27-dibromo-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)c2cc(ncn2)N(C)c2ncnc1c2Br.
What is the InChIKey of 25,27-dibromo-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 OULMBCPDBOTPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N12/c1-31-11-5-12(24-7-23-11)32(2)19-16(22)20(30-10-29-19)34(4)14-6-13(25-8-26-14)33(3)18-15(21)17(31)27-9-28-18/h5-10H,1-4H3.
What are the key properties of 25,27-dibromo-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?
25,27-dibromo-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 586.26 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 25,27-dibromo-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 46177245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).