1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride

C30H27Cl3N6O2 — CID 67503282

IUPAC1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride
SMILESCl.Cl.Cl.NC1(c2ccc(-c3c(-c4ccc([N+](=O)[O-])cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C30H24N6O2.3ClH/c31-30(16-4-17-30)21-12-8-20(9-13-21)27-26(19-10-14-22(15-11-19)36(37)38)34-29-23-5-1-2-6-24(23)33-28-25(35(27)29)7-3-18-32-28;;;/h1-3,5-15,18H,4,16-17,31H2,(H,32,33);3*1H
InChIKeyVNKUVHYKUIFYAF-UHFFFAOYSA-N
MW609.95 g/mol
LogP7.84
Rot. Bonds4

About 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride

1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride (PubChem CID 67503282) has the molecular formula C30H27Cl3N6O2 and a molecular weight of 609.95 g/mol. Its IUPAC name is 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride.

Molecular Properties

Compound Name1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride
PubChem CID67503282
Molecular FormulaC30H27Cl3N6O2
Molecular Weight609.95 g/mol
Exact Mass608.13
IUPAC Name1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride
SMILESCl.Cl.Cl.NC1(c2ccc(-c3c(-c4ccc([N+](=O)[O-])cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C30H24N6O2.3ClH/c31-30(16-4-17-30)21-12-8-20(9-13-21)27-26(19-10-14-22(15-11-19)36(37)38)34-29-23-5-1-2-6-24(23)33-28-25(35(27)29)7-3-18-32-28;;;/h1-3,5-15,18H,4,16-17,31H2,(H,32,33);3*1H
InChIKeyVNKUVHYKUIFYAF-UHFFFAOYSA-N
XLogP7.84
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.95
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride?
The IUPAC name of 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride (CID 67503282) is 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride.
What is the SMILES notation for 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride?
The canonical SMILES for 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride is Cl.Cl.Cl.NC1(c2ccc(-c3c(-c4ccc([N+](=O)[O-])cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride?
The InChIKey is VNKUVHYKUIFYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2.3ClH/c31-30(16-4-17-30)21-12-8-20(9-13-21)27-26(19-10-14-22(15-11-19)36(37)38)34-29-23-5-1-2-6-24(23)33-28-25(35(27)29)7-3-18-32-28;;;/h1-3,5-15,18H,4,16-17,31H2,(H,32,33);3*1H.
What are the key properties of 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride?
1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride has a molecular weight of 609.95 g/mol, XLogP of 7.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-nitrophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine;trihydrochloride is sourced from PubChem (CID 67503282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).