8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol

C49H32N2O29 — CID 163548859

About 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol

8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol (PubChem CID 163548859) has the molecular formula C49H32N2O29 and a molecular weight of 1112.78 g/mol. Its IUPAC name is 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol.

Molecular Properties

• Compound Name: 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol
• PubChem CID: 163548859
• Molecular Formula: C49H32N2O29
• Molecular Weight: 1112.78 g/mol
• Exact Mass: 1112.11
• IUPAC Name: 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol
• SMILES: NC1(N)c2c(O)c(O)c(O)c(O)c2-c2c(O)c(O)c(-c3c(O)c(O)c(O)c(-c4c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c6oc7c8c(O)c(O)c(O)c(O)c8c(O)c(O)c7c6c5O)c5c(O)c(O)c(O)c(O)c45)c3O)c(O)c21
• InChI: InChI=1S/C49H32N2O29/c50-49(51)17-7(8-18(49)36(69)45(78)42(75)27(8)60)26(59)28(61)12(21(17)54)11-19(52)9(30(63)37(70)31(11)64)1-3-5(24(57)40(73)38(71)22(3)55)2(6-4(1)23(56)39(72)41(74)25(6)58)10-20(53)15-16-34(67)29(62)13-14(35(68)44(77)43(76)32(13)65)47(16)80-48(15)46(79)33(10)66/h52-79H,50-51H2
• InChIKey: FHILJBRMIDYIQZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 631.62 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 31
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.78
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol?

The IUPAC name of 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol (CID 163548859) is 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol.

What is the SMILES notation for 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol?

The canonical SMILES for 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol is NC1(N)c2c(O)c(O)c(O)c(O)c2-c2c(O)c(O)c(-c3c(O)c(O)c(O)c(-c4c5c(O)c(O)c(O)c(O)c5c(-c5c(O)c(O)c6oc7c8c(O)c(O)c(O)c(O)c8c(O)c(O)c7c6c5O)c5c(O)c(O)c(O)c(O)c45)c3O)c(O)c21.

What is the InChIKey of 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol?

The InChIKey is FHILJBRMIDYIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O29/c50-49(51)17-7(8-18(49)36(69)45(78)42(75)27(8)60)26(59)28(61)12(21(17)54)11-19(52)9(30(63)37(70)31(11)64)1-3-5(24(57)40(73)38(71)22(3)55)2(6-4(1)23(56)39(72)41(74)25(6)58)10-20(53)15-16-34(67)29(62)13-14(35(68)44(77)43(76)32(13)65)47(16)80-48(15)46(79)33(10)66/h52-79H,50-51H2.

What are the key properties of 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol?

8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol has a molecular weight of 1112.78 g/mol, XLogP of 3.90, 3 rotatable bonds, 30 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[10-[3-(9,9-diamino-1,3,4,5,6,7,8-heptahydroxyfluoren-2-yl)-2,4,5,6-tetrahydroxyphenyl]-1,2,3,4,5,6,7,8-octahydroxyanthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,7,9,10-nonol is sourced from PubChem (CID 163548859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).