2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C25H24N8O2 — CID 139041140

IUPAC2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2[N+](=O)[O-])N(C)c2cccc1n2
InChIInChI=1S/C25H24N8O2/c1-29-17-9-5-10-18(25(17)33(34)35)30(2)20-12-7-14-22(27-20)32(4)24-16-8-15-23(28-24)31(3)21-13-6-11-19(29)26-21/h5-16H,1-4H3
InChIKeyKMNWZKGOPWBMAD-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.16
Rot. Bonds1

About 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 139041140) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID139041140
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2[N+](=O)[O-])N(C)c2cccc1n2
InChIInChI=1S/C25H24N8O2/c1-29-17-9-5-10-18(25(17)33(34)35)30(2)20-12-7-14-22(27-20)32(4)24-16-8-15-23(28-24)31(3)21-13-6-11-19(29)26-21/h5-16H,1-4H3
InChIKeyKMNWZKGOPWBMAD-UHFFFAOYSA-N
XLogP5.16
TPSA94.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 139041140) is 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2[N+](=O)[O-])N(C)c2cccc1n2.
What is the InChIKey of 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is KMNWZKGOPWBMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-29-17-9-5-10-18(25(17)33(34)35)30(2)20-12-7-14-22(27-20)32(4)24-16-8-15-23(28-24)31(3)21-13-6-11-19(29)26-21/h5-16H,1-4H3.
What are the key properties of 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 468.52 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 139041140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).