18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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

C69H66BN3 — CID 175623779

About 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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

18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 175623779) has the molecular formula C69H66BN3 and a molecular weight of 948.12 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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: 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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: 175623779
• Molecular Formula: C69H66BN3
• Molecular Weight: 948.12 g/mol
• Exact Mass: 947.53
• IUPAC Name: 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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: CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)c2ccccc2-4)c2cccc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C69H66BN3/c1-66(2,3)46-30-28-45(29-31-46)53-22-16-18-25-60(53)71(49-20-13-12-14-21-49)52-38-40-58-64(44-52)73(51-37-39-55-54-23-15-17-24-56(54)69(10,11)57(55)43-51)63-27-19-26-62-65(63)70(58)59-42-48(68(7,8)9)34-41-61(59)72(62)50-35-32-47(33-36-50)67(4,5)6/h12-44H,1-11H3
• InChIKey: QKRNGNNAVLHUHJ-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.12
LogP ≤ 5	17.10
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 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 175623779) is 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)c2ccccc2-4)c2cccc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 QKRNGNNAVLHUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66BN3/c1-66(2,3)46-30-28-45(29-31-46)53-22-16-18-25-60(53)71(49-20-13-12-14-21-49)52-38-40-58-64(44-52)73(51-37-39-55-54-23-15-17-24-56(54)69(10,11)57(55)43-51)63-27-19-26-62-65(63)70(58)59-42-48(68(7,8)9)34-41-61(59)72(62)50-35-32-47(33-36-50)67(4,5)6/h12-44H,1-11H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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?

18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 948.12 g/mol, XLogP of 17.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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 175623779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).