5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C48H62N2O8 — CID 15721466

IUPAC5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cc([N+](=O)[O-])cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C48H62N2O8/c1-11-15-55-43-31-19-35-27-41(49(51)52)29-37(45(35)57-17-13-3)21-33-25-40(48(8,9)10)26-34(44(33)56-16-12-2)22-38-30-42(50(53)54)28-36(46(38)58-18-14-4)20-32(43)24-39(23-31)47(5,6)7/h23-30H,11-22H2,1-10H3
InChIKeyBPBBBQNUKMMZEG-UHFFFAOYSA-N
MW795.03 g/mol
LogP11.93
Rot. Bonds14

About 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 15721466) has the molecular formula C48H62N2O8 and a molecular weight of 795.03 g/mol. Its IUPAC name is 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID15721466
Molecular FormulaC48H62N2O8
Molecular Weight795.03 g/mol
Exact Mass794.45
IUPAC Name5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cc([N+](=O)[O-])cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C48H62N2O8/c1-11-15-55-43-31-19-35-27-41(49(51)52)29-37(45(35)57-17-13-3)21-33-25-40(48(8,9)10)26-34(44(33)56-16-12-2)22-38-30-42(50(53)54)28-36(46(38)58-18-14-4)20-32(43)24-39(23-31)47(5,6)7/h23-30H,11-22H2,1-10H3
InChIKeyBPBBBQNUKMMZEG-UHFFFAOYSA-N
XLogP11.93
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.03
LogP ≤ 511.93
H-Bond Donors ≤ 50
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 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 15721466) is 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCOc1c2cc([N+](=O)[O-])cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2.
What is the InChIKey of 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is BPBBBQNUKMMZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N2O8/c1-11-15-55-43-31-19-35-27-41(49(51)52)29-37(45(35)57-17-13-3)21-33-25-40(48(8,9)10)26-34(44(33)56-16-12-2)22-38-30-42(50(53)54)28-36(46(38)58-18-14-4)20-32(43)24-39(23-31)47(5,6)7/h23-30H,11-22H2,1-10H3.
What are the key properties of 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 795.03 g/mol, XLogP of 11.93, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-ditert-butyl-11,23-dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 15721466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).