9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene

C48H31N5O2 — CID 136722397

IUPAC9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
SMILESO=[N+]([O-])c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)c2ccccc32)C=C1
InChIInChI=1S/C48H31N5O2/c54-53(55)41-29-40-42(30-15-5-1-6-16-30)36-25-26-37(49-36)43(31-17-7-2-8-18-31)46-34-23-13-14-24-35(34)47(52-46)44(32-19-9-3-10-20-32)38-27-28-39(50-38)45(48(41)51-40)33-21-11-4-12-22-33/h1-29,51-52H/b42-36-,42-40-,43-37-,44-38-,45-39-,46-43-,47-44-,48-45-
InChIKeyDUFWFFJSHVUYBR-CFIALIKXSA-N
MW709.81 g/mol
LogP12.39
Rot. Bonds5

About 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene

9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene (PubChem CID 136722397) has the molecular formula C48H31N5O2 and a molecular weight of 709.81 g/mol. Its IUPAC name is 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene.

Molecular Properties

Compound Name9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
PubChem CID136722397
Molecular FormulaC48H31N5O2
Molecular Weight709.81 g/mol
Exact Mass709.25
IUPAC Name9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
SMILESO=[N+]([O-])c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)c2ccccc32)C=C1
InChIInChI=1S/C48H31N5O2/c54-53(55)41-29-40-42(30-15-5-1-6-16-30)36-25-26-37(49-36)43(31-17-7-2-8-18-31)46-34-23-13-14-24-35(34)47(52-46)44(32-19-9-3-10-20-32)38-27-28-39(50-38)45(48(41)51-40)33-21-11-4-12-22-33/h1-29,51-52H/b42-36-,42-40-,43-37-,44-38-,45-39-,46-43-,47-44-,48-45-
InChIKeyDUFWFFJSHVUYBR-CFIALIKXSA-N
XLogP12.39
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 512.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene?
The IUPAC name of 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene (CID 136722397) is 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene.
What is the SMILES notation for 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene?
The canonical SMILES for 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene is O=[N+]([O-])c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)c2ccccc32)C=C1.
What is the InChIKey of 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene?
The InChIKey is DUFWFFJSHVUYBR-CFIALIKXSA-N. The full InChI is InChI=1S/C48H31N5O2/c54-53(55)41-29-40-42(30-15-5-1-6-16-30)36-25-26-37(49-36)43(31-17-7-2-8-18-31)46-34-23-13-14-24-35(34)47(52-46)44(32-19-9-3-10-20-32)38-27-28-39(50-38)45(48(41)51-40)33-21-11-4-12-22-33/h1-29,51-52H/b42-36-,42-40-,43-37-,44-38-,45-39-,46-43-,47-44-,48-45-.
What are the key properties of 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene?
9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene has a molecular weight of 709.81 g/mol, XLogP of 12.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene is sourced from PubChem (CID 136722397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).