6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol

C48H36N2O10 — CID 153344471

About 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol

6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol (PubChem CID 153344471) has the molecular formula C48H36N2O10 and a molecular weight of 800.82 g/mol. Its IUPAC name is 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol
• PubChem CID: 153344471
• Molecular Formula: C48H36N2O10
• Molecular Weight: 800.82 g/mol
• Exact Mass: 800.24
• IUPAC Name: 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol
• SMILES: C/C=c1\c(=C/C)n(-c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4c(O)c(O)c(O)c(O)c4O)cc(-c4c(O)c(O)c(O)c(O)c4O)c3)cc12
• InChI: InChI=1S/C48H36N2O10/c1-3-29-31-21-23(14-16-35(31)49(33(29)4-2)27-10-6-5-7-11-27)24-15-17-36-32(22-24)30-12-8-9-13-34(30)50(36)28-19-25(37-39(51)43(55)47(59)44(56)40(37)52)18-26(20-28)38-41(53)45(57)48(60)46(58)42(38)54/h3-22,51-60H,1-2H3/b29-3-,33-4+
• InChIKey: MNUFBABKMBTVJE-LQXJNDTQSA-N
• XLogP: 8.39
• TPSA: 212.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	800.82
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol (CID 153344471) is 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol is C/C=c1\c(=C/C)n(-c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4c(O)c(O)c(O)c(O)c4O)cc(-c4c(O)c(O)c(O)c(O)c4O)c3)cc12.

What is the InChIKey of 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol?

The InChIKey is MNUFBABKMBTVJE-LQXJNDTQSA-N. The full InChI is InChI=1S/C48H36N2O10/c1-3-29-31-21-23(14-16-35(31)49(33(29)4-2)27-10-6-5-7-11-27)24-15-17-36-32(22-24)30-12-8-9-13-34(30)50(36)28-19-25(37-39(51)43(55)47(59)44(56)40(37)52)18-26(20-28)38-41(53)45(57)48(60)46(58)42(38)54/h3-22,51-60H,1-2H3/b29-3-,33-4+.

What are the key properties of 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol?

6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol has a molecular weight of 800.82 g/mol, XLogP of 8.39, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 153344471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).