4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid

C42H30N8O15S5 — CID 146709279

IUPAC4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid
SMILESCc1cc(-n2n3c4ccc5cc(S(=O)(=O)O)ccc5c4n23)c(C)cc1/N=N/c1ccc(/C=C\c2ccc(-n3n4c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)ccc6c5n34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C42H30N8O15S5/c1-22-16-36(47-46-35-14-7-26-17-29(66(51,52)53)10-12-31(26)41(35)50(46)47)23(2)15-34(22)44-43-27-8-5-24(38(18-27)68(57,58)59)3-4-25-6-9-28(19-39(25)69(60,61)62)45-48-37-21-40(70(63,64)65)33-20-30(67(54,55)56)11-13-32(33)42(37)49(45)48/h3-21H,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b4-3-,44-43+
InChIKeyRAHXABNXMOUDJD-UKELRLDJSA-N
MW1047.08 g/mol
LogP6.90
Rot. Bonds11

About 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid

4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid (PubChem CID 146709279) has the molecular formula C42H30N8O15S5 and a molecular weight of 1047.08 g/mol. Its IUPAC name is 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid.

Molecular Properties

Compound Name4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid
PubChem CID146709279
Molecular FormulaC42H30N8O15S5
Molecular Weight1047.08 g/mol
Exact Mass1046.04
IUPAC Name4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid
SMILESCc1cc(-n2n3c4ccc5cc(S(=O)(=O)O)ccc5c4n23)c(C)cc1/N=N/c1ccc(/C=C\c2ccc(-n3n4c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)ccc6c5n34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C42H30N8O15S5/c1-22-16-36(47-46-35-14-7-26-17-29(66(51,52)53)10-12-31(26)41(35)50(46)47)23(2)15-34(22)44-43-27-8-5-24(38(18-27)68(57,58)59)3-4-25-6-9-28(19-39(25)69(60,61)62)45-48-37-21-40(70(63,64)65)33-20-30(67(54,55)56)11-13-32(33)42(37)49(45)48/h3-21H,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b4-3-,44-43+
InChIKeyRAHXABNXMOUDJD-UKELRLDJSA-N
XLogP6.90
TPSA324.07 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.08
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid 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

4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid
CID 58225624
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid;4-[3-methyl-4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid;tetrakis(sulfur trioxide)
CID 162016467
2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 102208406
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
CID 131884354
CID 131884354
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 10328109
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10010342

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid?
The IUPAC name of 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid (CID 146709279) is 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid.
What is the SMILES notation for 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid?
The canonical SMILES for 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid is Cc1cc(-n2n3c4ccc5cc(S(=O)(=O)O)ccc5c4n23)c(C)cc1/N=N/c1ccc(/C=C\c2ccc(-n3n4c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)ccc6c5n34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid?
The InChIKey is RAHXABNXMOUDJD-UKELRLDJSA-N. The full InChI is InChI=1S/C42H30N8O15S5/c1-22-16-36(47-46-35-14-7-26-17-29(66(51,52)53)10-12-31(26)41(35)50(46)47)23(2)15-34(22)44-43-27-8-5-24(38(18-27)68(57,58)59)3-4-25-6-9-28(19-39(25)69(60,61)62)45-48-37-21-40(70(63,64)65)33-20-30(67(54,55)56)11-13-32(33)42(37)49(45)48/h3-21H,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b4-3-,44-43+.
What are the key properties of 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid?
4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid has a molecular weight of 1047.08 g/mol, XLogP of 6.90, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-2-[4-[[2,5-dimethyl-4-(11-sulfo-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaen-4-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1,6,8,10,12-pentaene-8,11-disulfonic acid is sourced from PubChem (CID 146709279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).