6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol

C42H32NO23P — CID 144999367

IUPAC6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol
SMILESO=P(c1ccccc1)(c1ccccc1)c1c(O)c(O)c(O)c(N(c2c(O)c(O)c(-c3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c2c(O)c(O)c(-c3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c1O
InChIInChI=1S/C42H32NO23P/c44-20-13(15-24(48)34(58)39(63)35(59)25(15)49)21(45)29(53)17(28(20)52)43(18-30(54)22(46)14(23(47)31(18)55)16-26(50)36(60)40(64)37(61)27(16)51)19-32(56)38(62)41(65)42(33(19)57)67(66,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,44-65H
InChIKeyISGQOUKEJQHPNT-UHFFFAOYSA-N
MW949.68 g/mol
LogP3.65
Rot. Bonds8

About 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol

6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol (PubChem CID 144999367) has the molecular formula C42H32NO23P and a molecular weight of 949.68 g/mol. Its IUPAC name is 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol
PubChem CID144999367
Molecular FormulaC42H32NO23P
Molecular Weight949.68 g/mol
Exact Mass949.11
IUPAC Name6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol
SMILESO=P(c1ccccc1)(c1ccccc1)c1c(O)c(O)c(O)c(N(c2c(O)c(O)c(-c3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c2c(O)c(O)c(-c3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c1O
InChIInChI=1S/C42H32NO23P/c44-20-13(15-24(48)34(58)39(63)35(59)25(15)49)21(45)29(53)17(28(20)52)43(18-30(54)22(46)14(23(47)31(18)55)16-26(50)36(60)40(64)37(61)27(16)51)19-32(56)38(62)41(65)42(33(19)57)67(66,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,44-65H
InChIKeyISGQOUKEJQHPNT-UHFFFAOYSA-N
XLogP3.65
TPSA465.37 Ų
H-Bond Donors22
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.68
LogP ≤ 53.65
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol?
The IUPAC name of 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol (CID 144999367) is 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol?
The canonical SMILES for 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol is O=P(c1ccccc1)(c1ccccc1)c1c(O)c(O)c(O)c(N(c2c(O)c(O)c(-c3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c2c(O)c(O)c(-c3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c1O.
What is the InChIKey of 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol?
The InChIKey is ISGQOUKEJQHPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32NO23P/c44-20-13(15-24(48)34(58)39(63)35(59)25(15)49)21(45)29(53)17(28(20)52)43(18-30(54)22(46)14(23(47)31(18)55)16-26(50)36(60)40(64)37(61)27(16)51)19-32(56)38(62)41(65)42(33(19)57)67(66,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,44-65H.
What are the key properties of 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol?
6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol has a molecular weight of 949.68 g/mol, XLogP of 3.65, 8 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[N-(3-diphenylphosphoryl-2,4,5,6-tetrahydroxyphenyl)-2,3,5,6-tetrahydroxy-4-(2,3,4,5,6-pentahydroxyphenyl)anilino]-2,3,5,6-tetrahydroxyphenyl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 144999367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).