N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

C54H38BN3 — CID 132543457

IUPACN,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
SMILESc1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)c2)cc1
InChIInChI=1S/C54H38BN3/c1-6-18-39(19-7-1)41-22-16-29-46(36-41)58-51-31-17-30-50-54(51)55(48-34-32-42(37-52(48)58)40-20-8-2-9-21-40)49-35-33-47(38-53(49)57(50)45-27-14-5-15-28-45)56(43-23-10-3-11-24-43)44-25-12-4-13-26-44/h1-38H
InChIKeyKCDLEWYSEYOWPC-UHFFFAOYSA-N
MW739.73 g/mol
LogP12.57
Rot. Bonds7

About N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (PubChem CID 132543457) has the molecular formula C54H38BN3 and a molecular weight of 739.73 g/mol. Its IUPAC name is N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

Molecular Properties

Compound NameN,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
PubChem CID132543457
Molecular FormulaC54H38BN3
Molecular Weight739.73 g/mol
Exact Mass739.32
IUPAC NameN,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
SMILESc1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)c2)cc1
InChIInChI=1S/C54H38BN3/c1-6-18-39(19-7-1)41-22-16-29-46(36-41)58-51-31-17-30-50-54(51)55(48-34-32-42(37-52(48)58)40-20-8-2-9-21-40)49-35-33-47(38-53(49)57(50)45-27-14-5-15-28-45)56(43-23-10-3-11-24-43)44-25-12-4-13-26-44/h1-38H
InChIKeyKCDLEWYSEYOWPC-UHFFFAOYSA-N
XLogP12.57
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.73
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?
The IUPAC name of N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (CID 132543457) is N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.
What is the SMILES notation for N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?
The canonical SMILES for N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)c2)cc1.
What is the InChIKey of N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?
The InChIKey is KCDLEWYSEYOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38BN3/c1-6-18-39(19-7-1)41-22-16-29-46(36-41)58-51-31-17-30-50-54(51)55(48-34-32-42(37-52(48)58)40-20-8-2-9-21-40)49-35-33-47(38-53(49)57(50)45-27-14-5-15-28-45)56(43-23-10-3-11-24-43)44-25-12-4-13-26-44/h1-38H.
What are the key properties of N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?
N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine has a molecular weight of 739.73 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,8,17-tetraphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 132543457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).