3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C65H41N3 — CID 142481635

About 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 142481635) has the molecular formula C65H41N3 and a molecular weight of 864.06 g/mol. Its IUPAC name is 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• PubChem CID: 142481635
• Molecular Formula: C65H41N3
• Molecular Weight: 864.06 g/mol
• Exact Mass: 863.33
• IUPAC Name: 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)-c3c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1
• InChI: InChI=1S/C65H41N3/c1-5-19-42(20-6-1)47-37-48(43-21-7-2-8-22-43)39-49(38-47)46-35-36-54-53(40-46)62-52(59-41-58(44-23-9-3-10-24-44)66-64(67-59)45-25-11-4-12-26-45)29-18-31-56(62)65(54)55-30-14-16-34-61(55)68-60-33-15-13-27-50(60)51-28-17-32-57(65)63(51)68/h1-41H
• InChIKey: KUKQKFUIVLVTQJ-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.06
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The IUPAC name of 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 142481635) is 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

What is the SMILES notation for 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The canonical SMILES for 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)-c3c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1.

What is the InChIKey of 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The InChIKey is KUKQKFUIVLVTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N3/c1-5-19-42(20-6-1)47-37-48(43-21-7-2-8-22-43)39-49(38-47)46-35-36-54-53(40-46)62-52(59-41-58(44-23-9-3-10-24-44)66-64(67-59)45-25-11-4-12-26-45)29-18-31-56(62)65(54)55-30-14-16-34-61(55)68-60-33-15-13-27-50(60)51-28-17-32-57(65)63(51)68/h1-41H.

What are the key properties of 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 864.06 g/mol, XLogP of 16.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 142481635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).