N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine

C75H86BN3 — CID 174265650

About N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine

N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine (PubChem CID 174265650) has the molecular formula C75H86BN3 and a molecular weight of 1040.35 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine
• PubChem CID: 174265650
• Molecular Formula: C75H86BN3
• Molecular Weight: 1040.35 g/mol
• Exact Mass: 1039.69
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5ccc(C(C)(C)C)cc5N(c5cccc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc3c54)c3c2-c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C75H86BN3/c1-69(2,3)47-28-34-53(35-29-47)77(54-36-30-48(31-37-54)70(4,5)6)61-40-41-62(67-66(61)56-26-21-22-27-57(56)75(67,19)20)79-60-39-33-50(72(10,11)12)43-59(60)76-58-38-32-51(73(13,14)15)44-63(58)78(55-25-23-24-49(42-55)71(7,8)9)64-45-52(74(16,17)18)46-65(79)68(64)76/h21-46H,1-20H3
• InChIKey: WHKAJSGIGLCFJV-UHFFFAOYSA-N
• XLogP: 19.33
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.35
LogP ≤ 5	19.33
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 N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine (CID 174265650) is N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5ccc(C(C)(C)C)cc5N(c5cccc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc3c54)c3c2-c2ccccc2C3(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine?

The InChIKey is WHKAJSGIGLCFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H86BN3/c1-69(2,3)47-28-34-53(35-29-47)77(54-36-30-48(31-37-54)70(4,5)6)61-40-41-62(67-66(61)56-26-21-22-27-57(56)75(67,19)20)79-60-39-33-50(72(10,11)12)43-59(60)76-58-38-32-51(73(13,14)15)44-63(58)78(55-25-23-24-49(42-55)71(7,8)9)64-45-52(74(16,17)18)46-65(79)68(64)76/h21-46H,1-20H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine?

N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine has a molecular weight of 1040.35 g/mol, XLogP of 19.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-1-[4,11,17-tritert-butyl-14-(3-tert-butylphenyl)-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-8-yl]fluoren-4-amine is sourced from PubChem (CID 174265650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).