3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene

C36H41N9O12S3 — CID 10533704

IUPAC3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cc(N3CCNCC3)cc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C36H41N9O12S3/c46-43(47)31-10-1-4-13-34(31)58(52,53)40-18-7-8-19-41(59(54,55)35-14-5-2-11-32(35)44(48)49)26-28-24-30(39-22-16-37-17-23-39)25-29(38-28)27-42(21-9-20-40)60(56,57)36-15-6-3-12-33(36)45(50)51/h1-6,10-15,24-25,37H,7-9,16-23,26-27H2
InChIKeyRRWSOPFQUCRSGV-UHFFFAOYSA-N
MW887.98 g/mol
LogP3.47
Rot. Bonds10

About 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene

3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene (PubChem CID 10533704) has the molecular formula C36H41N9O12S3 and a molecular weight of 887.98 g/mol. Its IUPAC name is 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene.

Molecular Properties

Compound Name3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
PubChem CID10533704
Molecular FormulaC36H41N9O12S3
Molecular Weight887.98 g/mol
Exact Mass887.20
IUPAC Name3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cc(N3CCNCC3)cc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C36H41N9O12S3/c46-43(47)31-10-1-4-13-34(31)58(52,53)40-18-7-8-19-41(59(54,55)35-14-5-2-11-32(35)44(48)49)26-28-24-30(39-22-16-37-17-23-39)25-29(38-28)27-42(21-9-20-40)60(56,57)36-15-6-3-12-33(36)45(50)51/h1-6,10-15,24-25,37H,7-9,16-23,26-27H2
InChIKeyRRWSOPFQUCRSGV-UHFFFAOYSA-N
XLogP3.47
TPSA269.72 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.98
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The IUPAC name of 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene (CID 10533704) is 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene.
What is the SMILES notation for 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The canonical SMILES for 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cc(N3CCNCC3)cc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The InChIKey is RRWSOPFQUCRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N9O12S3/c46-43(47)31-10-1-4-13-34(31)58(52,53)40-18-7-8-19-41(59(54,55)35-14-5-2-11-32(35)44(48)49)26-28-24-30(39-22-16-37-17-23-39)25-29(38-28)27-42(21-9-20-40)60(56,57)36-15-6-3-12-33(36)45(50)51/h1-6,10-15,24-25,37H,7-9,16-23,26-27H2.
What are the key properties of 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene has a molecular weight of 887.98 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,12-tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene is sourced from PubChem (CID 10533704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).