8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol

C60H36O18 — CID 163708749

About 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol

8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol (PubChem CID 163708749) has the molecular formula C60H36O18 and a molecular weight of 1044.93 g/mol. Its IUPAC name is 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol.

Molecular Properties

• Compound Name: 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol
• PubChem CID: 163708749
• Molecular Formula: C60H36O18
• Molecular Weight: 1044.93 g/mol
• Exact Mass: 1044.19
• IUPAC Name: 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol
• SMILES: Oc1c(O)c2c(O)c(O)c3c(O)c(O)c(-c4ccc(-c5cc(-c6cccc(-c7c(O)c(O)c8c(O)c(O)c9c(O)c(O)c(O)c%10c(O)c(O)c7c8c9%10)c6)cc(-c6cccc7ccccc67)c5)cc4)c4c(O)c(O)c(c1O)c2c34
• InChI: InChI=1S/C60H36O18/c61-43-29(35-31-33-39(49(67)45(35)63)55(73)59(77)57(75)41(33)53(71)51(69)37(31)47(43)65)21-13-11-19(12-14-21)24-16-25(18-26(17-24)28-10-4-6-20-5-1-2-9-27(20)28)22-7-3-8-23(15-22)30-36-32-34-40(50(68)46(36)64)56(74)60(78)58(76)42(34)54(72)52(70)38(32)48(66)44(30)62/h1-18,61-78H
• InChIKey: KHISOLNLGUXEDO-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 364.14 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1044.93
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol?

The IUPAC name of 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol (CID 163708749) is 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol.

What is the SMILES notation for 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol?

The canonical SMILES for 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol is Oc1c(O)c2c(O)c(O)c3c(O)c(O)c(-c4ccc(-c5cc(-c6cccc(-c7c(O)c(O)c8c(O)c(O)c9c(O)c(O)c(O)c%10c(O)c(O)c7c8c9%10)c6)cc(-c6cccc7ccccc67)c5)cc4)c4c(O)c(O)c(c1O)c2c34.

What is the InChIKey of 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol?

The InChIKey is KHISOLNLGUXEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36O18/c61-43-29(35-31-33-39(49(67)45(35)63)55(73)59(77)57(75)41(33)53(71)51(69)37(31)47(43)65)21-13-11-19(12-14-21)24-16-25(18-26(17-24)28-10-4-6-20-5-1-2-9-27(20)28)22-7-3-8-23(15-22)30-36-32-34-40(50(68)46(36)64)56(74)60(78)58(76)42(34)54(72)52(70)38(32)48(66)44(30)62/h1-18,61-78H.

What are the key properties of 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol?

8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol has a molecular weight of 1044.93 g/mol, XLogP of 11.67, 5 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol is sourced from PubChem (CID 163708749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).