4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine

C62H70BN3 — CID 162494574

About 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine

4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine (PubChem CID 162494574) has the molecular formula C62H70BN3 and a molecular weight of 878.14 g/mol. Its IUPAC name is 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine.

Molecular Properties

• Compound Name: 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine
• PubChem CID: 162494574
• Molecular Formula: C62H70BN3
• Molecular Weight: 878.14 g/mol
• Exact Mass: 877.63
• IUPAC Name: 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cc3c4c(c2)N(c2ccc(C(C)(C)CC)cc2)c2ccc(C(C)(C)CC)cc2B4c2cc(C(C)(C)CC)ccc2N3c2ccc(C(C)(C)CC)cc2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C62H70BN3/c1-13-59(5,6)43-27-33-49(34-28-43)65-54-37-31-45(61(9,10)15-3)39-52(54)63-53-40-46(62(11,12)16-4)32-38-55(53)66(50-35-29-44(30-36-50)60(7,8)14-2)57-42-51(41-56(65)58(57)63)64(47-23-19-17-20-24-47)48-25-21-18-22-26-48/h17-42H,13-16H2,1-12H3/i17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: SVRXEVFNXQCUOU-BNQFHCOFSA-N
• XLogP: 15.99
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.14
LogP ≤ 5	15.99
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 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine?

The IUPAC name of 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine (CID 162494574) is 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine.

What is the SMILES notation for 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine?

The canonical SMILES for 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine is [2H]c1c([2H])c([2H])c(N(c2cc3c4c(c2)N(c2ccc(C(C)(C)CC)cc2)c2ccc(C(C)(C)CC)cc2B4c2cc(C(C)(C)CC)ccc2N3c2ccc(C(C)(C)CC)cc2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine?

The InChIKey is SVRXEVFNXQCUOU-BNQFHCOFSA-N. The full InChI is InChI=1S/C62H70BN3/c1-13-59(5,6)43-27-33-49(34-28-43)65-54-37-31-45(61(9,10)15-3)39-52(54)63-53-40-46(62(11,12)16-4)32-38-55(53)66(50-35-29-44(30-36-50)60(7,8)14-2)57-42-51(41-56(65)58(57)63)64(47-23-19-17-20-24-47)48-25-21-18-22-26-48/h17-42H,13-16H2,1-12H3/i17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine?

4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine has a molecular weight of 878.14 g/mol, XLogP of 15.99, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-11-amine is sourced from PubChem (CID 162494574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).