(2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C54H38B2N2O2 — CID 139173408

IUPAC(2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc(-c2ccccc2[B@-]2(c3ccccc3-c3ccccc3[B@@-]3(c4ccccc4-c4ccccc4)Oc4cccc5ccc[n+]3c45)Oc3cccc4ccc[n+]2c34)cc1
InChIInChI=1S/C54H38B2N2O2/c1-3-19-39(20-4-1)43-27-7-11-31-47(43)55(57-37-17-25-41-23-15-35-51(59-55)53(41)57)49-33-13-9-29-45(49)46-30-10-14-34-50(46)56(48-32-12-8-28-44(48)40-21-5-2-6-22-40)58-38-18-26-42-24-16-36-52(60-56)54(42)58/h1-38H/t55-,56-/m1/s1
InChIKeyRENQZGRBVWZHBR-JBFSERFOSA-N
MW768.53 g/mol
LogP8.56
Rot. Bonds7

About (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

(2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 139173408) has the molecular formula C54H38B2N2O2 and a molecular weight of 768.53 g/mol. Its IUPAC name is (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name(2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID139173408
Molecular FormulaC54H38B2N2O2
Molecular Weight768.53 g/mol
Exact Mass768.31
IUPAC Name(2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc(-c2ccccc2[B@-]2(c3ccccc3-c3ccccc3[B@@-]3(c4ccccc4-c4ccccc4)Oc4cccc5ccc[n+]3c45)Oc3cccc4ccc[n+]2c34)cc1
InChIInChI=1S/C54H38B2N2O2/c1-3-19-39(20-4-1)43-27-7-11-31-47(43)55(57-37-17-25-41-23-15-35-51(59-55)53(41)57)49-33-13-9-29-45(49)46-30-10-14-34-50(46)56(48-32-12-8-28-44(48)40-21-5-2-6-22-40)58-38-18-26-42-24-16-36-52(60-56)54(42)58/h1-38H/t55-,56-/m1/s1
InChIKeyRENQZGRBVWZHBR-JBFSERFOSA-N
XLogP8.56
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.53
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Zinc oxyquinolate
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 139173408) is (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is c1ccc(-c2ccccc2[B@-]2(c3ccccc3-c3ccccc3[B@@-]3(c4ccccc4-c4ccccc4)Oc4cccc5ccc[n+]3c45)Oc3cccc4ccc[n+]2c34)cc1.
What is the InChIKey of (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is RENQZGRBVWZHBR-JBFSERFOSA-N. The full InChI is InChI=1S/C54H38B2N2O2/c1-3-19-39(20-4-1)43-27-7-11-31-47(43)55(57-37-17-25-41-23-15-35-51(59-55)53(41)57)49-33-13-9-29-45(49)46-30-10-14-34-50(46)56(48-32-12-8-28-44(48)40-21-5-2-6-22-40)58-38-18-26-42-24-16-36-52(60-56)54(42)58/h1-38H/t55-,56-/m1/s1.
What are the key properties of (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
(2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 768.53 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 139173408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).