3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid

C110H76BBrN4O4P2 — CID 158859484

About 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid

3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid (PubChem CID 158859484) has the molecular formula C110H76BBrN4O4P2 and a molecular weight of 1670.51 g/mol. Its IUPAC name is 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid.

Molecular Properties

• Compound Name: 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid
• PubChem CID: 158859484
• Molecular Formula: C110H76BBrN4O4P2
• Molecular Weight: 1670.51 g/mol
• Exact Mass: 1668.46
• IUPAC Name: 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid
• SMILES: O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(Br)cc21.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C55H37N2OP.C37H23BrNOP.C18H16BNO2/c58-59(43-21-8-3-9-22-43)52-30-15-12-26-47(52)55(46-25-11-14-29-51(46)57-50-28-13-10-23-44(50)45-24-16-27-49(55)54(45)57)48-36-33-39(37-53(48)59)38-31-34-42(35-32-38)56(40-17-4-1-5-18-40)41-19-6-2-7-20-41;38-24-21-22-30-35(23-24)41(40,25-11-2-1-3-12-25)34-20-9-6-16-29(34)37(30)28-15-5-8-19-33(28)39-32-18-7-4-13-26(32)27-14-10-17-31(37)36(27)39;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-37H;1-23H;1-14,21-22H
• InChIKey: JAMADUABROCHLO-UHFFFAOYSA-N
• XLogP: 23.60
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1670.51
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid?

The IUPAC name of 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid (CID 158859484) is 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid.

What is the SMILES notation for 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid?

The canonical SMILES for 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid is O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(Br)cc21.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid?

The InChIKey is JAMADUABROCHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N2OP.C37H23BrNOP.C18H16BNO2/c58-59(43-21-8-3-9-22-43)52-30-15-12-26-47(52)55(46-25-11-14-29-51(46)57-50-28-13-10-23-44(50)45-24-16-27-49(55)54(45)57)48-36-33-39(37-53(48)59)38-31-34-42(35-32-38)56(40-17-4-1-5-18-40)41-19-6-2-7-20-41;38-24-21-22-30-35(23-24)41(40,25-11-2-1-3-12-25)34-20-9-6-16-29(34)37(30)28-15-5-8-19-33(28)39-32-18-7-4-13-26(32)27-14-10-17-31(37)36(27)39;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-37H;1-23H;1-14,21-22H.

What are the key properties of 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid?

3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid has a molecular weight of 1670.51 g/mol, XLogP of 23.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid is sourced from PubChem (CID 158859484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).