6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol

C50H30N4O10 — CID 137047637

About 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol

6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 137047637) has the molecular formula C50H30N4O10 and a molecular weight of 846.81 g/mol. Its IUPAC name is 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 137047637
• Molecular Formula: C50H30N4O10
• Molecular Weight: 846.81 g/mol
• Exact Mass: 846.20
• IUPAC Name: 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2ccc3c(-c4nc(-c5c(O)c(O)c(O)c(O)c5O)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)c4ccccc4c(-c4ccncc4)c3c2)c(O)c1O
• InChI: InChI=1S/C50H30N4O10/c55-38-35(39(56)43(60)46(63)42(38)59)25-12-14-29-31(20-25)33(24-16-18-51-19-17-24)26-6-1-2-7-27(26)36(29)49-52-48(53-50(54-49)37-40(57)44(61)47(64)45(62)41(37)58)30-15-11-23-9-8-21-4-3-5-22-10-13-28(30)34(23)32(21)22/h1-20,55-64H
• InChIKey: SMPZXKXUDIXGOG-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 253.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	846.81
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol (CID 137047637) is 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2ccc3c(-c4nc(-c5c(O)c(O)c(O)c(O)c5O)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)c4ccccc4c(-c4ccncc4)c3c2)c(O)c1O.

What is the InChIKey of 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is SMPZXKXUDIXGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O10/c55-38-35(39(56)43(60)46(63)42(38)59)25-12-14-29-31(20-25)33(24-16-18-51-19-17-24)26-6-1-2-7-27(26)36(29)49-52-48(53-50(54-49)37-40(57)44(61)47(64)45(62)41(37)58)30-15-11-23-9-8-21-4-3-5-22-10-13-28(30)34(23)32(21)22/h1-20,55-64H.

What are the key properties of 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol?

6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 846.81 g/mol, XLogP of 9.86, 5 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 137047637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).