3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole

C50H32N2O — CID 140910466

IUPAC3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole
SMILESc1ccc(N2c3ccccc3OC2c2ccc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
InChIInChI=1S/C50H32N2O/c1-2-14-34(15-3-1)51-45-26-10-11-27-46(45)53-49(51)33-30-28-32(29-31-33)35-18-12-19-38-36-16-4-6-21-40(36)50(47(35)38)41-22-7-9-25-44(41)52-43-24-8-5-17-37(43)39-20-13-23-42(50)48(39)52/h1-31,49H
InChIKeyBBVDNSQYORCMEK-UHFFFAOYSA-N
MW676.82 g/mol
LogP12.36
Rot. Bonds3

About 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole

3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole (PubChem CID 140910466) has the molecular formula C50H32N2O and a molecular weight of 676.82 g/mol. Its IUPAC name is 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole.

Molecular Properties

Compound Name3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole
PubChem CID140910466
Molecular FormulaC50H32N2O
Molecular Weight676.82 g/mol
Exact Mass676.25
IUPAC Name3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole
SMILESc1ccc(N2c3ccccc3OC2c2ccc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
InChIInChI=1S/C50H32N2O/c1-2-14-34(15-3-1)51-45-26-10-11-27-46(45)53-49(51)33-30-28-32(29-31-33)35-18-12-19-38-36-16-4-6-21-40(36)50(47(35)38)41-22-7-9-25-44(41)52-43-24-8-5-17-37(43)39-20-13-23-42(50)48(39)52/h1-31,49H
InChIKeyBBVDNSQYORCMEK-UHFFFAOYSA-N
XLogP12.36
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole?
The IUPAC name of 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole (CID 140910466) is 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole.
What is the SMILES notation for 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole?
The canonical SMILES for 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole is c1ccc(N2c3ccccc3OC2c2ccc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1.
What is the InChIKey of 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole?
The InChIKey is BBVDNSQYORCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2O/c1-2-14-34(15-3-1)51-45-26-10-11-27-46(45)53-49(51)33-30-28-32(29-31-33)35-18-12-19-38-36-16-4-6-21-40(36)50(47(35)38)41-22-7-9-25-44(41)52-43-24-8-5-17-37(43)39-20-13-23-42(50)48(39)52/h1-31,49H.
What are the key properties of 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole?
3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole has a molecular weight of 676.82 g/mol, XLogP of 12.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(4-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]-1'-ylphenyl)-2H-1,3-benzoxazole is sourced from PubChem (CID 140910466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).