17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

C27H19BrClN3 — CID 102159407

IUPAC17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCc1nn(-c2ccc(Cl)cc2)c2nc3c(c(-c4ccc(Br)cc4)c12)-c1ccccc1CC3
InChIInChI=1S/C27H19BrClN3/c1-16-24-25(18-6-9-19(28)10-7-18)26-22-5-3-2-4-17(22)8-15-23(26)30-27(24)32(31-16)21-13-11-20(29)12-14-21/h2-7,9-14H,8,15H2,1H3
InChIKeyRXXOUVNCZAMMKM-UHFFFAOYSA-N
MW500.83 g/mol
LogP7.58
Rot. Bonds2

About 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (PubChem CID 102159407) has the molecular formula C27H19BrClN3 and a molecular weight of 500.83 g/mol. Its IUPAC name is 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.

Molecular Properties

Compound Name17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
PubChem CID102159407
Molecular FormulaC27H19BrClN3
Molecular Weight500.83 g/mol
Exact Mass499.05
IUPAC Name17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCc1nn(-c2ccc(Cl)cc2)c2nc3c(c(-c4ccc(Br)cc4)c12)-c1ccccc1CC3
InChIInChI=1S/C27H19BrClN3/c1-16-24-25(18-6-9-19(28)10-7-18)26-22-5-3-2-4-17(22)8-15-23(26)30-27(24)32(31-16)21-13-11-20(29)12-14-21/h2-7,9-14H,8,15H2,1H3
InChIKeyRXXOUVNCZAMMKM-UHFFFAOYSA-N
XLogP7.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The IUPAC name of 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (CID 102159407) is 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.
What is the SMILES notation for 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The canonical SMILES for 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is Cc1nn(-c2ccc(Cl)cc2)c2nc3c(c(-c4ccc(Br)cc4)c12)-c1ccccc1CC3.
What is the InChIKey of 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The InChIKey is RXXOUVNCZAMMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClN3/c1-16-24-25(18-6-9-19(28)10-7-18)26-22-5-3-2-4-17(22)8-15-23(26)30-27(24)32(31-16)21-13-11-20(29)12-14-21/h2-7,9-14H,8,15H2,1H3.
What are the key properties of 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene has a molecular weight of 500.83 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is sourced from PubChem (CID 102159407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).