2'-[4-(4-phenylquinazolin-2-yl)phenyl]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]

C51H31N3 — CID 153303758

About 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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]

2'-[4-(4-phenylquinazolin-2-yl)phenyl]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 153303758) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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: 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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: 153303758
• Molecular Formula: C51H31N3
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.25
• IUPAC Name: 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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(-c2nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)nc3ccccc23)cc1
• InChI: InChI=1S/C51H31N3/c1-2-13-33(14-3-1)48-40-17-5-9-22-45(40)52-50(53-48)34-27-25-32(26-28-34)35-29-30-37-36-15-4-7-19-41(36)51(44(37)31-35)42-20-8-11-24-47(42)54-46-23-10-6-16-38(46)39-18-12-21-43(51)49(39)54/h1-31H
• InChIKey: FTLAMQIUOPRDJS-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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 153303758) is 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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(-c2nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)nc3ccccc23)cc1.

What is the InChIKey of 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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 FTLAMQIUOPRDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3/c1-2-13-33(14-3-1)48-40-17-5-9-22-45(40)52-50(53-48)34-27-25-32(26-28-34)35-29-30-37-36-15-4-7-19-41(36)51(44(37)31-35)42-20-8-11-24-47(42)54-46-23-10-6-16-38(46)39-18-12-21-43(51)49(39)54/h1-31H.

What are the key properties of 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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]?

2'-[4-(4-phenylquinazolin-2-yl)phenyl]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 685.83 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[4-(4-phenylquinazolin-2-yl)phenyl]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 153303758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).