17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C33H27BrN6 — CID 4978596

IUPAC17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Br)cc2)cc1C
InChIInChI=1S/C33H27BrN6/c1-20-13-18-25(19-21(20)2)35-31-33-37-32-29(22(3)38-40(32)26-9-5-4-6-10-26)30(23-14-16-24(34)17-15-23)39(33)28-12-8-7-11-27(28)36-31/h4-19,30H,1-3H3,(H,35,36)
InChIKeyJOTAHBKLDUBJJM-UHFFFAOYSA-N
MW587.53 g/mol
LogP8.36
Rot. Bonds3

About 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 4978596) has the molecular formula C33H27BrN6 and a molecular weight of 587.53 g/mol. Its IUPAC name is 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID4978596
Molecular FormulaC33H27BrN6
Molecular Weight587.53 g/mol
Exact Mass586.15
IUPAC Name17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Br)cc2)cc1C
InChIInChI=1S/C33H27BrN6/c1-20-13-18-25(19-21(20)2)35-31-33-37-32-29(22(3)38-40(32)26-9-5-4-6-10-26)30(23-14-16-24(34)17-15-23)39(33)28-12-8-7-11-27(28)36-31/h4-19,30H,1-3H3,(H,35,36)
InChIKeyJOTAHBKLDUBJJM-UHFFFAOYSA-N
XLogP8.36
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 4978596) is 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Br)cc2)cc1C.
What is the InChIKey of 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is JOTAHBKLDUBJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrN6/c1-20-13-18-25(19-21(20)2)35-31-33-37-32-29(22(3)38-40(32)26-9-5-4-6-10-26)30(23-14-16-24(34)17-15-23)39(33)28-12-8-7-11-27(28)36-31/h4-19,30H,1-3H3,(H,35,36).
What are the key properties of 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 587.53 g/mol, XLogP of 8.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 4978596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).