2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid

C32H18Cl2N12O10S2 — CID 136813147

IUPAC2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid
SMILES[H]/N=c1\nc(Cl)[nH]/c(=N/c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(/N=c4/[nH]c(Cl)n/c(=N\[H])[nH]4)c(S(=O)(=O)O)c3)C5=O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C32H18Cl2N12O10S2/c33-27-39-29(35)43-31(41-27)37-17-7-1-11(9-19(17)57(51,52)53)45-23(47)13-3-5-15-22-16(6-4-14(21(13)22)24(45)48)26(50)46(25(15)49)12-2-8-18(20(10-12)58(54,55)56)38-32-42-28(34)40-30(36)44-32/h1-10H,(H,51,52,53)(H,54,55,56)(H3,35,37,39,41,43)(H3,36,38,40,42,44)
InChIKeyZSFNEUKQEYBZHK-UHFFFAOYSA-N
MW865.61 g/mol
LogP1.77
Rot. Bonds6

About 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid

2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid (PubChem CID 136813147) has the molecular formula C32H18Cl2N12O10S2 and a molecular weight of 865.61 g/mol. Its IUPAC name is 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid
PubChem CID136813147
Molecular FormulaC32H18Cl2N12O10S2
Molecular Weight865.61 g/mol
Exact Mass864.01
IUPAC Name2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid
SMILES[H]/N=c1\nc(Cl)[nH]/c(=N/c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(/N=c4/[nH]c(Cl)n/c(=N\[H])[nH]4)c(S(=O)(=O)O)c3)C5=O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C32H18Cl2N12O10S2/c33-27-39-29(35)43-31(41-27)37-17-7-1-11(9-19(17)57(51,52)53)45-23(47)13-3-5-15-22-16(6-4-14(21(13)22)24(45)48)26(50)46(25(15)49)12-2-8-18(20(10-12)58(54,55)56)38-32-42-28(34)40-30(36)44-32/h1-10H,(H,51,52,53)(H,54,55,56)(H3,35,37,39,41,43)(H3,36,38,40,42,44)
InChIKeyZSFNEUKQEYBZHK-UHFFFAOYSA-N
XLogP1.77
TPSA344.86 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.61
LogP ≤ 51.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid?
The IUPAC name of 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid (CID 136813147) is 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid?
The canonical SMILES for 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid is [H]/N=c1\nc(Cl)[nH]/c(=N/c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(/N=c4/[nH]c(Cl)n/c(=N\[H])[nH]4)c(S(=O)(=O)O)c3)C5=O)cc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid?
The InChIKey is ZSFNEUKQEYBZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18Cl2N12O10S2/c33-27-39-29(35)43-31(41-27)37-17-7-1-11(9-19(17)57(51,52)53)45-23(47)13-3-5-15-22-16(6-4-14(21(13)22)24(45)48)26(50)46(25(15)49)12-2-8-18(20(10-12)58(54,55)56)38-32-42-28(34)40-30(36)44-32/h1-10H,(H,51,52,53)(H,54,55,56)(H3,35,37,39,41,43)(H3,36,38,40,42,44).
What are the key properties of 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid?
2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid has a molecular weight of 865.61 g/mol, XLogP of 1.77, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-5-[13-[4-[(6-chloro-4-imino-1H-1,3,5-triazin-2-ylidene)amino]-3-sulfophenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonic acid is sourced from PubChem (CID 136813147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).