15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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

C32H22F3N7O2 — CID 5090374

IUPAC15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21
InChIInChI=1S/C32H22F3N7O2/c1-19-27-28(20-9-7-14-24(17-20)42(43)44)40-26-16-6-5-15-25(26)37-29(36-22-11-8-10-21(18-22)32(33,34)35)31(40)38-30(27)41(39-19)23-12-3-2-4-13-23/h2-18,28H,1H3,(H,36,37)
InChIKeyNXFSIZSYBIIPBH-UHFFFAOYSA-N
MW593.57 g/mol
LogP7.90
Rot. Bonds4

About 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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

15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 5090374) has the molecular formula C32H22F3N7O2 and a molecular weight of 593.57 g/mol. Its IUPAC name is 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 Name15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 CID5090374
Molecular FormulaC32H22F3N7O2
Molecular Weight593.57 g/mol
Exact Mass593.18
IUPAC Name15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21
InChIInChI=1S/C32H22F3N7O2/c1-19-27-28(20-9-7-14-24(17-20)42(43)44)40-26-16-6-5-15-25(26)37-29(36-22-11-8-10-21(18-22)32(33,34)35)31(40)38-30(27)41(39-19)23-12-3-2-4-13-23/h2-18,28H,1H3,(H,36,37)
InChIKeyNXFSIZSYBIIPBH-UHFFFAOYSA-N
XLogP7.90
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 5090374) is 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 Cc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21.
What is the InChIKey of 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 NXFSIZSYBIIPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N7O2/c1-19-27-28(20-9-7-14-24(17-20)42(43)44)40-26-16-6-5-15-25(26)37-29(36-22-11-8-10-21(18-22)32(33,34)35)31(40)38-30(27)41(39-19)23-12-3-2-4-13-23/h2-18,28H,1H3,(H,36,37).
What are the key properties of 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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?
15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 593.57 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)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 5090374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).