11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C54H38BN3 — CID 162490397

About 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 162490397) has the molecular formula C54H38BN3 and a molecular weight of 740.74 g/mol. Its IUPAC name is 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 162490397
• Molecular Formula: C54H38BN3
• Molecular Weight: 740.74 g/mol
• Exact Mass: 740.32
• IUPAC Name: 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: [2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C54H38BN3/c1-6-17-39(18-7-1)41-29-32-46(33-30-41)57-50-36-31-42(40-19-8-2-9-20-40)37-49(50)55-48-35-34-47(56(43-21-10-3-11-22-43)44-23-12-4-13-24-44)38-53(48)58(45-25-14-5-15-26-45)52-28-16-27-51(57)54(52)55/h1-38H/i16D
• InChIKey: BQOOUADTMGMYAX-QNLPYAOMSA-N
• XLogP: 12.57
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.74
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 162490397) is 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is [2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is BQOOUADTMGMYAX-QNLPYAOMSA-N. The full InChI is InChI=1S/C54H38BN3/c1-6-17-39(18-7-1)41-29-32-46(33-30-41)57-50-36-31-42(40-19-8-2-9-20-40)37-49(50)55-48-35-34-47(56(43-21-10-3-11-22-43)44-23-12-4-13-24-44)38-53(48)58(45-25-14-5-15-26-45)52-28-16-27-51(57)54(52)55/h1-38H/i16D.

What are the key properties of 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 740.74 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 11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 162490397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).