11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene

C38H25N5O4S — CID 135936904

IUPAC11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
SMILESCc1ccc(-c2c3ccc([nH]3)c(-c3ccc([N+](=O)[O-])cc3)c3nc(c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4ccc2s4)C=C3)cc1
InChIInChI=1S/C38H25N5O4S/c1-22-2-4-24(5-3-22)37-33-19-18-31(41-33)36(23-6-10-26(11-7-23)42(44)45)30-16-14-28(39-30)29-15-17-32(40-29)38(35-21-20-34(37)48-35)25-8-12-27(13-9-25)43(46)47/h2-21,40-41H,1H3/b29-28-,36-30-,36-31-,37-33-,37-34-,38-32-,38-35-
InChIKeyHWFKAGZGFBUWPY-SBPFEAJJSA-N
MW647.72 g/mol
LogP10.56
Rot. Bonds5

About 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene

11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene (PubChem CID 135936904) has the molecular formula C38H25N5O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
PubChem CID135936904
Molecular FormulaC38H25N5O4S
Molecular Weight647.72 g/mol
Exact Mass647.16
IUPAC Name11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
SMILESCc1ccc(-c2c3ccc([nH]3)c(-c3ccc([N+](=O)[O-])cc3)c3nc(c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4ccc2s4)C=C3)cc1
InChIInChI=1S/C38H25N5O4S/c1-22-2-4-24(5-3-22)37-33-19-18-31(41-33)36(23-6-10-26(11-7-23)42(44)45)30-16-14-28(39-30)29-15-17-32(40-29)38(35-21-20-34(37)48-35)25-8-12-27(13-9-25)43(46)47/h2-21,40-41H,1H3/b29-28-,36-30-,36-31-,37-33-,37-34-,38-32-,38-35-
InChIKeyHWFKAGZGFBUWPY-SBPFEAJJSA-N
XLogP10.56
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene with MolForge

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Related Compounds

2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
CID 155923984
5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride
CID 135474876
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin
CID 136862430
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10328252
5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin
CID 141330427
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?
The IUPAC name of 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene (CID 135936904) is 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?
The canonical SMILES for 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene is Cc1ccc(-c2c3ccc([nH]3)c(-c3ccc([N+](=O)[O-])cc3)c3nc(c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4ccc2s4)C=C3)cc1.
What is the InChIKey of 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?
The InChIKey is HWFKAGZGFBUWPY-SBPFEAJJSA-N. The full InChI is InChI=1S/C38H25N5O4S/c1-22-2-4-24(5-3-22)37-33-19-18-31(41-33)36(23-6-10-26(11-7-23)42(44)45)30-16-14-28(39-30)29-15-17-32(40-29)38(35-21-20-34(37)48-35)25-8-12-27(13-9-25)43(46)47/h2-21,40-41H,1H3/b29-28-,36-30-,36-31-,37-33-,37-34-,38-32-,38-35-.
What are the key properties of 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?
11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene has a molecular weight of 647.72 g/mol, XLogP of 10.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 135936904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).