16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

C53H33N3 — CID 146494975

About 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (PubChem CID 146494975) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
• PubChem CID: 146494975
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cccc6c7ccccc7n-5c46)c3)n2)cc1
• InChI: InChI=1S/C53H33N3/c1-3-15-34(16-4-1)47-33-48(35-17-5-2-6-18-35)55-52(54-47)38-20-13-19-36(31-38)37-29-30-50-46(32-37)53(43-25-10-7-21-39(43)40-22-8-11-26-44(40)53)45-27-14-24-42-41-23-9-12-28-49(41)56(50)51(42)45/h1-33H
• InChIKey: BVNIMDMTVIEAMN-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The IUPAC name of 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (CID 146494975) is 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

What is the SMILES notation for 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The canonical SMILES for 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cccc6c7ccccc7n-5c46)c3)n2)cc1.

What is the InChIKey of 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The InChIKey is BVNIMDMTVIEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-3-15-34(16-4-1)47-33-48(35-17-5-2-6-18-35)55-52(54-47)38-20-13-19-36(31-38)37-29-30-50-46(32-37)53(43-25-10-7-21-39(43)40-22-8-11-26-44(40)53)45-27-14-24-42-41-23-9-12-28-49(41)56(50)51(42)45/h1-33H.

What are the key properties of 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] has a molecular weight of 711.87 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is sourced from PubChem (CID 146494975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).