28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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

C25H24BrN7 — CID 57382351

IUPAC28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2Br)N(C)c2cccc1n2
InChIInChI=1S/C25H24BrN7/c1-30-17-9-5-10-18(25(17)26)31(2)20-12-7-14-22(28-20)33(4)24-16-8-15-23(29-24)32(3)21-13-6-11-19(30)27-21/h5-16H,1-4H3
InChIKeyDTLIJEPXWPZXKD-UHFFFAOYSA-N
MW502.42 g/mol
LogP6.02
Rot. Bonds

About 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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

28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 57382351) has the molecular formula C25H24BrN7 and a molecular weight of 502.42 g/mol. Its IUPAC name is 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 Name28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 CID57382351
Molecular FormulaC25H24BrN7
Molecular Weight502.42 g/mol
Exact Mass501.13
IUPAC Name28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2Br)N(C)c2cccc1n2
InChIInChI=1S/C25H24BrN7/c1-30-17-9-5-10-18(25(17)26)31(2)20-12-7-14-22(28-20)33(4)24-16-8-15-23(29-24)32(3)21-13-6-11-19(30)27-21/h5-16H,1-4H3
InChIKeyDTLIJEPXWPZXKD-UHFFFAOYSA-N
XLogP6.02
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 57382351) is 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2Br)N(C)c2cccc1n2.
What is the InChIKey of 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 DTLIJEPXWPZXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN7/c1-30-17-9-5-10-18(25(17)26)31(2)20-12-7-14-22(28-20)33(4)24-16-8-15-23(29-24)32(3)21-13-6-11-19(30)27-21/h5-16H,1-4H3.
What are the key properties of 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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?
28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 502.42 g/mol, XLogP of 6.02, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-bromo-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[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 57382351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).