4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one

C84H52N6O2 — CID 153461213

About 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one

4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one (PubChem CID 153461213) has the molecular formula C84H52N6O2 and a molecular weight of 1177.38 g/mol. Its IUPAC name is 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one.

Molecular Properties

• Compound Name: 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one
• PubChem CID: 153461213
• Molecular Formula: C84H52N6O2
• Molecular Weight: 1177.38 g/mol
• Exact Mass: 1176.42
• IUPAC Name: 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one
• SMILES: O=c1cc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)nc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)cc2o1
• InChI: InChI=1S/C84H52N6O2/c91-81-51-66(57-45-71(58-47-67(53-25-5-1-6-26-53)85-68(48-58)54-27-7-2-8-28-54)87-72(46-57)59-49-69(55-29-9-3-10-30-55)86-70(50-59)56-31-11-4-12-32-56)82-80(92-81)52-79(88-73-39-19-13-33-60(73)61-34-14-20-40-74(61)88)83(89-75-41-21-15-35-62(75)63-36-16-22-42-76(63)89)84(82)90-77-43-23-17-37-64(77)65-38-18-24-44-78(65)90/h1-52H
• InChIKey: WTLGBNOGRYRWML-UHFFFAOYSA-N
• XLogP: 20.94
• TPSA: 83.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.38
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one?

The IUPAC name of 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one (CID 153461213) is 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one.

What is the SMILES notation for 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one?

The canonical SMILES for 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one is O=c1cc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)nc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)cc2o1.

What is the InChIKey of 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one?

The InChIKey is WTLGBNOGRYRWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H52N6O2/c91-81-51-66(57-45-71(58-47-67(53-25-5-1-6-26-53)85-68(48-58)54-27-7-2-8-28-54)87-72(46-57)59-49-69(55-29-9-3-10-30-55)86-70(50-59)56-31-11-4-12-32-56)82-80(92-81)52-79(88-73-39-19-13-33-60(73)61-34-14-20-40-74(61)88)83(89-75-41-21-15-35-62(75)63-36-16-22-42-76(63)89)84(82)90-77-43-23-17-37-64(77)65-38-18-24-44-78(65)90/h1-52H.

What are the key properties of 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one?

4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one has a molecular weight of 1177.38 g/mol, XLogP of 20.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one is sourced from PubChem (CID 153461213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).