(2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane

C72H49BN6O — CID 154007002

IUPAC(2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane
SMILESCc1cc(Oc2ccccc2)cc(C)c1B(c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccn5)c4ccc32)cc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccn5)c4ccc32)cc1
InChIInChI=1S/C72H49BN6O/c1-46-44-53(80-52-18-4-3-5-19-52)45-47(2)72(46)73(48-30-34-50(35-31-48)76-58-24-10-6-20-54(58)68-62(76)38-40-64-70(68)56-22-8-12-26-60(56)78(64)66-28-14-16-42-74-66)49-32-36-51(37-33-49)77-59-25-11-7-21-55(59)69-63(77)39-41-65-71(69)57-23-9-13-27-61(57)79(65)67-29-15-17-43-75-67/h3-45H,1-2H3
InChIKeyJMPHZIZNRUIXIM-UHFFFAOYSA-N
MW1025.04 g/mol
LogP15.79
Rot. Bonds9

About (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane

(2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane (PubChem CID 154007002) has the molecular formula C72H49BN6O and a molecular weight of 1025.04 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane
PubChem CID154007002
Molecular FormulaC72H49BN6O
Molecular Weight1025.04 g/mol
Exact Mass1024.41
IUPAC Name(2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane
SMILESCc1cc(Oc2ccccc2)cc(C)c1B(c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccn5)c4ccc32)cc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccn5)c4ccc32)cc1
InChIInChI=1S/C72H49BN6O/c1-46-44-53(80-52-18-4-3-5-19-52)45-47(2)72(46)73(48-30-34-50(35-31-48)76-58-24-10-6-20-54(58)68-62(76)38-40-64-70(68)56-22-8-12-26-60(56)78(64)66-28-14-16-42-74-66)49-32-36-51(37-33-49)77-59-25-11-7-21-55(59)69-63(77)39-41-65-71(69)57-23-9-13-27-61(57)79(65)67-29-15-17-43-75-67/h3-45H,1-2H3
InChIKeyJMPHZIZNRUIXIM-UHFFFAOYSA-N
XLogP15.79
TPSA54.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.04
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane?
The IUPAC name of (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane (CID 154007002) is (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane.
What is the SMILES notation for (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane?
The canonical SMILES for (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane is Cc1cc(Oc2ccccc2)cc(C)c1B(c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccn5)c4ccc32)cc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccn5)c4ccc32)cc1.
What is the InChIKey of (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane?
The InChIKey is JMPHZIZNRUIXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H49BN6O/c1-46-44-53(80-52-18-4-3-5-19-52)45-47(2)72(46)73(48-30-34-50(35-31-48)76-58-24-10-6-20-54(58)68-62(76)38-40-64-70(68)56-22-8-12-26-60(56)78(64)66-28-14-16-42-74-66)49-32-36-51(37-33-49)77-59-25-11-7-21-55(59)69-63(77)39-41-65-71(69)57-23-9-13-27-61(57)79(65)67-29-15-17-43-75-67/h3-45H,1-2H3.
What are the key properties of (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane?
(2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane has a molecular weight of 1025.04 g/mol, XLogP of 15.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenoxyphenyl)-bis[4-(14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]borane is sourced from PubChem (CID 154007002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).