2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione

C33H42N12O9 — CID 101009672

IUPAC2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione
SMILESO=C1CN2CCCCCNc3c([N+](=O)[O-])c4c([N+](=O)[O-])c(c3[N+](=O)[O-])NCCCCCN3CC(=O)Nc5c2c(c2c(c53)NC(=O)CN2CCCCCN4)N1
InChIInChI=1S/C33H42N12O9/c46-19-16-40-13-7-1-4-10-34-22-31(43(49)50)23-33(45(53)54)24(32(22)44(51)52)36-12-6-3-9-15-42-18-21(48)39-27-29(42)25(37-19)28(40)26-30(27)41(17-20(47)38-26)14-8-2-5-11-35-23/h34-36H,1-18H2,(H,37,46)(H,38,47)(H,39,48)
InChIKeyZKGBMOSQHMFGRC-UHFFFAOYSA-N
MW750.77 g/mol
LogP4.16
Rot. Bonds3

About 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione

2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione (PubChem CID 101009672) has the molecular formula C33H42N12O9 and a molecular weight of 750.77 g/mol. Its IUPAC name is 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione.

Molecular Properties

Compound Name2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione
PubChem CID101009672
Molecular FormulaC33H42N12O9
Molecular Weight750.77 g/mol
Exact Mass750.32
IUPAC Name2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione
SMILESO=C1CN2CCCCCNc3c([N+](=O)[O-])c4c([N+](=O)[O-])c(c3[N+](=O)[O-])NCCCCCN3CC(=O)Nc5c2c(c2c(c53)NC(=O)CN2CCCCCN4)N1
InChIInChI=1S/C33H42N12O9/c46-19-16-40-13-7-1-4-10-34-22-31(43(49)50)23-33(45(53)54)24(32(22)44(51)52)36-12-6-3-9-15-42-18-21(48)39-27-29(42)25(37-19)28(40)26-30(27)41(17-20(47)38-26)14-8-2-5-11-35-23/h34-36H,1-18H2,(H,37,46)(H,38,47)(H,39,48)
InChIKeyZKGBMOSQHMFGRC-UHFFFAOYSA-N
XLogP4.16
TPSA262.53 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.77
LogP ≤ 54.16
H-Bond Donors ≤ 56
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'}

Analyze 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione?
The IUPAC name of 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione (CID 101009672) is 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione.
What is the SMILES notation for 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione?
The canonical SMILES for 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione is O=C1CN2CCCCCNc3c([N+](=O)[O-])c4c([N+](=O)[O-])c(c3[N+](=O)[O-])NCCCCCN3CC(=O)Nc5c2c(c2c(c53)NC(=O)CN2CCCCCN4)N1.
What is the InChIKey of 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione?
The InChIKey is ZKGBMOSQHMFGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N12O9/c46-19-16-40-13-7-1-4-10-34-22-31(43(49)50)23-33(45(53)54)24(32(22)44(51)52)36-12-6-3-9-15-42-18-21(48)39-27-29(42)25(37-19)28(40)26-30(27)41(17-20(47)38-26)14-8-2-5-11-35-23/h34-36H,1-18H2,(H,37,46)(H,38,47)(H,39,48).
What are the key properties of 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione?
2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione has a molecular weight of 750.77 g/mol, XLogP of 4.16, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione is sourced from PubChem (CID 101009672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).