3'-(4,6-diphenylpyrimidin-2-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]

C47H29N3 — CID 153303766

About 3'-(4,6-diphenylpyrimidin-2-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'-(4,6-diphenylpyrimidin-2-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 153303766) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 3'-(4,6-diphenylpyrimidin-2-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'-(4,6-diphenylpyrimidin-2-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: 153303766
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 3'-(4,6-diphenylpyrimidin-2-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)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)n2)cc1
• InChI: InChI=1S/C47H29N3/c1-3-14-30(15-4-1)41-29-42(31-16-5-2-6-17-31)49-46(48-41)32-26-27-38-36(28-32)33-18-7-9-21-37(33)47(38)39-22-10-12-25-44(39)50-43-24-11-8-19-34(43)35-20-13-23-40(47)45(35)50/h1-29H
• InChIKey: HWYWUKFQQOEDSS-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3'-(4,6-diphenylpyrimidin-2-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'-(4,6-diphenylpyrimidin-2-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 153303766) is 3'-(4,6-diphenylpyrimidin-2-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'-(4,6-diphenylpyrimidin-2-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'-(4,6-diphenylpyrimidin-2-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)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)n2)cc1.

What is the InChIKey of 3'-(4,6-diphenylpyrimidin-2-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 HWYWUKFQQOEDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-3-14-30(15-4-1)41-29-42(31-16-5-2-6-17-31)49-46(48-41)32-26-27-38-36(28-32)33-18-7-9-21-37(33)47(38)39-22-10-12-25-44(39)50-43-24-11-8-19-34(43)35-20-13-23-40(47)45(35)50/h1-29H.

What are the key properties of 3'-(4,6-diphenylpyrimidin-2-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'-(4,6-diphenylpyrimidin-2-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 635.77 g/mol, XLogP of 11.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(4,6-diphenylpyrimidin-2-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 153303766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).