N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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

C35H30Cl2N6 — CID 4004467

IUPACN-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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
SMILESCCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C35H30Cl2N6/c1-3-4-10-23-15-18-25(19-16-23)38-33-35-40-34-31(22(2)41-43(34)26-11-6-5-7-12-26)32(24-17-20-27(36)28(37)21-24)42(35)30-14-9-8-13-29(30)39-33/h5-9,11-21,32H,3-4,10H2,1-2H3,(H,38,39)
InChIKeyJIMGEJNIJCXDEX-UHFFFAOYSA-N
MW605.57 g/mol
LogP9.63
Rot. Bonds6

About N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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

N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 4004467) has the molecular formula C35H30Cl2N6 and a molecular weight of 605.57 g/mol. Its IUPAC name is N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 NameN-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 CID4004467
Molecular FormulaC35H30Cl2N6
Molecular Weight605.57 g/mol
Exact Mass604.19
IUPAC NameN-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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
SMILESCCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C35H30Cl2N6/c1-3-4-10-23-15-18-25(19-16-23)38-33-35-40-34-31(22(2)41-43(34)26-11-6-5-7-12-26)32(24-17-20-27(36)28(37)21-24)42(35)30-14-9-8-13-29(30)39-33/h5-9,11-21,32H,3-4,10H2,1-2H3,(H,38,39)
InChIKeyJIMGEJNIJCXDEX-UHFFFAOYSA-N
XLogP9.63
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.57
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 4004467) is N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 JIMGEJNIJCXDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2N6/c1-3-4-10-23-15-18-25(19-16-23)38-33-35-40-34-31(22(2)41-43(34)26-11-6-5-7-12-26)32(24-17-20-27(36)28(37)21-24)42(35)30-14-9-8-13-29(30)39-33/h5-9,11-21,32H,3-4,10H2,1-2H3,(H,38,39).
What are the key properties of N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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?
N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 605.57 g/mol, XLogP of 9.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-17-(3,4-dichlorophenyl)-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 4004467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).