4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid

C50H32ClN7O22S6 — CID 89029472

IUPAC4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
SMILESO=C(c1cccc(S(=O)(=O)O)c1)c1c2c3c(c(Nc4cc(Nc5nc(Cl)nc(Nc6ccccc6S(=O)(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)cc(Oc4ccc(-c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C50H32ClN7O22S6/c51-48-56-49(53-30-10-3-4-11-36(30)83(68,69)70)58-50(57-48)54-32-20-31(37(84(71,72)73)22-38(32)85(74,75)76)52-33-21-35(80-34-17-14-24(19-39(34)86(77,78)79)23-12-15-26(16-13-23)81(62,63)64)44-42-40(28-8-1-2-9-29(28)46(60)41(33)42)43(47(61)55-44)45(59)25-6-5-7-27(18-25)82(65,66)67/h1-22,52H,(H,55,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,53,54,56,57,58)
InChIKeyLCANQDAMIWNJBH-UHFFFAOYSA-N
MW1310.69 g/mol
LogP6.98
Rot. Bonds17

About 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid

4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid (PubChem CID 89029472) has the molecular formula C50H32ClN7O22S6 and a molecular weight of 1310.69 g/mol. Its IUPAC name is 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
PubChem CID89029472
Molecular FormulaC50H32ClN7O22S6
Molecular Weight1310.69 g/mol
Exact Mass1308.96
IUPAC Name4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
SMILESO=C(c1cccc(S(=O)(=O)O)c1)c1c2c3c(c(Nc4cc(Nc5nc(Cl)nc(Nc6ccccc6S(=O)(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)cc(Oc4ccc(-c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C50H32ClN7O22S6/c51-48-56-49(53-30-10-3-4-11-36(30)83(68,69)70)58-50(57-48)54-32-20-31(37(84(71,72)73)22-38(32)85(74,75)76)52-33-21-35(80-34-17-14-24(19-39(34)86(77,78)79)23-12-15-26(16-13-23)81(62,63)64)44-42-40(28-8-1-2-9-29(28)46(60)41(33)42)43(47(61)55-44)45(59)25-6-5-7-27(18-25)82(65,66)67/h1-22,52H,(H,55,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,53,54,56,57,58)
InChIKeyLCANQDAMIWNJBH-UHFFFAOYSA-N
XLogP6.98
TPSA477.21 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001310.69
LogP ≤ 56.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid (CID 89029472) is 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid is O=C(c1cccc(S(=O)(=O)O)c1)c1c2c3c(c(Nc4cc(Nc5nc(Cl)nc(Nc6ccccc6S(=O)(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)cc(Oc4ccc(-c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c3[nH]c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?
The InChIKey is LCANQDAMIWNJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32ClN7O22S6/c51-48-56-49(53-30-10-3-4-11-36(30)83(68,69)70)58-50(57-48)54-32-20-31(37(84(71,72)73)22-38(32)85(74,75)76)52-33-21-35(80-34-17-14-24(19-39(34)86(77,78)79)23-12-15-26(16-13-23)81(62,63)64)44-42-40(28-8-1-2-9-29(28)46(60)41(33)42)43(47(61)55-44)45(59)25-6-5-7-27(18-25)82(65,66)67/h1-22,52H,(H,55,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,53,54,56,57,58).
What are the key properties of 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?
4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid has a molecular weight of 1310.69 g/mol, XLogP of 6.98, 17 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid is sourced from PubChem (CID 89029472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).