11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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

C75H70BN3 — CID 171764711

About 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 171764711) has the molecular formula C75H70BN3 and a molecular weight of 1034.28 g/mol. Its IUPAC name is 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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: 171764711
• Molecular Formula: C75H70BN3
• Molecular Weight: 1034.28 g/mol
• Exact Mass: 1033.63
• IUPAC Name: 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3ccc4c(c3)N(c3ccc5c(c3)-c3ccccc3C5(C)C)c3cc(C(C)(C)C)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C75H70BN3/c1-72(2,3)53-30-37-58(38-31-53)78-67-43-32-54(73(4,5)6)44-66(67)76-65-42-40-60(77(56-33-26-51(27-34-56)49-20-14-12-15-21-49)57-35-28-52(29-36-57)50-22-16-13-17-23-50)48-68(65)79(70-46-55(74(7,8)9)45-69(78)71(70)76)59-39-41-64-62(47-59)61-24-18-19-25-63(61)75(64,10)11/h12-48H,1-11H3/i12D,13D,14D,15D,16D,17D,20D,21D,22D,23D
• InChIKey: YZAHJXWIBDJITA-BYJSCIDWSA-N
• XLogP: 18.77
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.28
LogP ≤ 5	18.77
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-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 171764711) is 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3ccc4c(c3)N(c3ccc5c(c3)-c3ccccc3C5(C)C)c3cc(C(C)(C)C)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)c([2H])c1[2H].

What is the InChIKey of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 YZAHJXWIBDJITA-BYJSCIDWSA-N. The full InChI is InChI=1S/C75H70BN3/c1-72(2,3)53-30-37-58(38-31-53)78-67-43-32-54(73(4,5)6)44-66(67)76-65-42-40-60(77(56-33-26-51(27-34-56)49-20-14-12-15-21-49)57-35-28-52(29-36-57)50-22-16-13-17-23-50)48-68(65)79(70-46-55(74(7,8)9)45-69(78)71(70)76)59-39-41-64-62(47-59)61-24-18-19-25-63(61)75(64,10)11/h12-48H,1-11H3/i12D,13D,14D,15D,16D,17D,20D,21D,22D,23D.

What are the key properties of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 1034.28 g/mol, XLogP of 18.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 171764711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).