11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

C42H35BN2O2 — CID 145340504

IUPAC11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
SMILESCC1(C)OB(c2ccc(-n3ccc4c5c6c7ccccc7ccc6n(-c6cccc(-c7ccccc7)c6)c5ccc43)cc2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)31-18-20-32(21-19-31)44-26-25-35-36(44)23-24-38-40(35)39-34-16-9-8-13-29(34)17-22-37(39)45(38)33-15-10-14-30(27-33)28-11-6-5-7-12-28/h5-27H,1-4H3
InChIKeyPFUDRGLOEYRIKT-UHFFFAOYSA-N
MW610.57 g/mol
LogP9.85
Rot. Bonds4

About 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (PubChem CID 145340504) has the molecular formula C42H35BN2O2 and a molecular weight of 610.57 g/mol. Its IUPAC name is 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.

Molecular Properties

Compound Name11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
PubChem CID145340504
Molecular FormulaC42H35BN2O2
Molecular Weight610.57 g/mol
Exact Mass610.28
IUPAC Name11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
SMILESCC1(C)OB(c2ccc(-n3ccc4c5c6c7ccccc7ccc6n(-c6cccc(-c7ccccc7)c6)c5ccc43)cc2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)31-18-20-32(21-19-31)44-26-25-35-36(44)23-24-38-40(35)39-34-16-9-8-13-29(34)17-22-37(39)45(38)33-15-10-14-30(27-33)28-11-6-5-7-12-28/h5-27H,1-4H3
InChIKeyPFUDRGLOEYRIKT-UHFFFAOYSA-N
XLogP9.85
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?
The IUPAC name of 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (CID 145340504) is 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.
What is the SMILES notation for 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?
The canonical SMILES for 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is CC1(C)OB(c2ccc(-n3ccc4c5c6c7ccccc7ccc6n(-c6cccc(-c7ccccc7)c6)c5ccc43)cc2)OC1(C)C.
What is the InChIKey of 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?
The InChIKey is PFUDRGLOEYRIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)31-18-20-32(21-19-31)44-26-25-35-36(44)23-24-38-40(35)39-34-16-9-8-13-29(34)17-22-37(39)45(38)33-15-10-14-30(27-33)28-11-6-5-7-12-28/h5-27H,1-4H3.
What are the key properties of 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?
11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene has a molecular weight of 610.57 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is sourced from PubChem (CID 145340504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).