11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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

C76H78BN3 — CID 171764841

About 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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

11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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 171764841) has the molecular formula C76H78BN3 and a molecular weight of 1052.34 g/mol. Its IUPAC name is 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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: 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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: 171764841
• Molecular Formula: C76H78BN3
• Molecular Weight: 1052.34 g/mol
• Exact Mass: 1051.68
• IUPAC Name: 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N(c1ccc2c(c1)N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1c([2H])c([2H])c(C(C)(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C76H78BN3/c1-71(2,3)47-25-30-51(31-26-47)78(52-32-27-48(28-33-52)72(4,5)6)55-36-39-64-67(46-55)80(54-35-38-59-57-22-18-20-24-61(57)76(15,16)63(59)45-54)69-43-50(74(10,11)12)42-68-70(69)77(64)65-41-49(73(7,8)9)29-40-66(65)79(68)53-34-37-58-56-21-17-19-23-60(56)75(13,14)62(58)44-53/h17-46H,1-16H3/i25D,26D,27D,28D,30D,31D,32D,33D
• InChIKey: IKVIHMREHPDLSC-ZTZIYFLJSA-N
• XLogP: 19.04
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.34
LogP ≤ 5	19.04
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 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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 171764841) is 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N(c1ccc2c(c1)N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1c([2H])c([2H])c(C(C)(C)C)c([2H])c1[2H].

What is the InChIKey of 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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 IKVIHMREHPDLSC-ZTZIYFLJSA-N. The full InChI is InChI=1S/C76H78BN3/c1-71(2,3)47-25-30-51(31-26-47)78(52-32-27-48(28-33-52)72(4,5)6)55-36-39-64-67(46-55)80(54-35-38-59-57-22-18-20-24-61(57)76(15,16)63(59)45-54)69-43-50(74(10,11)12)42-68-70(69)77(64)65-41-49(73(7,8)9)29-40-66(65)79(68)53-34-37-58-56-21-17-19-23-60(56)75(13,14)62(58)44-53/h17-46H,1-16H3/i25D,26D,27D,28D,30D,31D,32D,33D.

What are the key properties of 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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?

11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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 1052.34 g/mol, XLogP of 19.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-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 171764841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).