2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

C48H37N5O6 — CID 135493183

IUPAC2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4c([N+](=O)[O-])c(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=N4)C=C3)c1
InChIInChI=1S/C48H37N5O6/c1-56-32-13-5-9-28(23-32)43-36-27-49-47(48(36)53(54)55)46(31-12-8-16-35(26-31)59-4)42-22-21-41(52-42)45(30-11-7-15-34(25-30)58-3)40-20-19-39(51-40)44(38-18-17-37(43)50-38)29-10-6-14-33(24-29)57-2/h5-27,50,52H,1-4H3/b43-36-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+
InChIKeyYVPKMAOGCWILLC-DXXWIJSKSA-N
MW779.85 g/mol
LogP11.45
Rot. Bonds9

About 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (PubChem CID 135493183) has the molecular formula C48H37N5O6 and a molecular weight of 779.85 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
PubChem CID135493183
Molecular FormulaC48H37N5O6
Molecular Weight779.85 g/mol
Exact Mass779.27
IUPAC Name2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4c([N+](=O)[O-])c(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=N4)C=C3)c1
InChIInChI=1S/C48H37N5O6/c1-56-32-13-5-9-28(23-32)43-36-27-49-47(48(36)53(54)55)46(31-12-8-16-35(26-31)59-4)42-22-21-41(52-42)45(30-11-7-15-34(25-30)58-3)40-20-19-39(51-40)44(38-18-17-37(43)50-38)29-10-6-14-33(24-29)57-2/h5-27,50,52H,1-4H3/b43-36-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+
InChIKeyYVPKMAOGCWILLC-DXXWIJSKSA-N
XLogP11.45
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.85
LogP ≤ 511.45
H-Bond Donors ≤ 52
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 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135480454
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
2,7,12,17-tetrakis(3-methoxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
CID 10169253
2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 100928996
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin
CID 11967237
2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol
CID 89408604
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
5,10,15,20-tetrakis(4-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135524200
5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine
CID 136798507
5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136832905

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The IUPAC name of 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (CID 135493183) is 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is COc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4c([N+](=O)[O-])c(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=N4)C=C3)c1.
What is the InChIKey of 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The InChIKey is YVPKMAOGCWILLC-DXXWIJSKSA-N. The full InChI is InChI=1S/C48H37N5O6/c1-56-32-13-5-9-28(23-32)43-36-27-49-47(48(36)53(54)55)46(31-12-8-16-35(26-31)59-4)42-22-21-41(52-42)45(30-11-7-15-34(25-30)58-3)40-20-19-39(51-40)44(38-18-17-37(43)50-38)29-10-6-14-33(24-29)57-2/h5-27,50,52H,1-4H3/b43-36-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+.
What are the key properties of 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene has a molecular weight of 779.85 g/mol, XLogP of 11.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 135493183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).