22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine

C85H94BN3 — CID 167394460

About 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine

22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine (PubChem CID 167394460) has the molecular formula C85H94BN3 and a molecular weight of 1168.52 g/mol. Its IUPAC name is 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine.

Molecular Properties

• Compound Name: 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine
• PubChem CID: 167394460
• Molecular Formula: C85H94BN3
• Molecular Weight: 1168.52 g/mol
• Exact Mass: 1167.75
• IUPAC Name: 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3ccc5c(c3)C(C)(C)CCC5(C)C)cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C85H94BN3/c1-53-45-75-77-76(46-53)89(72-40-31-56(79(5,6)7)47-61(72)54-25-21-20-22-26-54)74-52-69-68(84(16,17)64-27-23-24-28-65(64)85(69,18)19)51-71(74)86(77)70-39-36-60(50-73(70)88(75)57-32-29-55(30-33-57)78(2,3)4)87(58-34-37-62-66(48-58)82(12,13)43-41-80(62,8)9)59-35-38-63-67(49-59)83(14,15)44-42-81(63,10)11/h20-40,45-52H,41-44H2,1-19H3
• InChIKey: XEBKPZWLUZXHKV-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.52
LogP ≤ 5	21.47
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 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine?

The IUPAC name of 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine (CID 167394460) is 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine.

What is the SMILES notation for 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine?

The canonical SMILES for 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3ccc5c(c3)C(C)(C)CCC5(C)C)cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine?

The InChIKey is XEBKPZWLUZXHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H94BN3/c1-53-45-75-77-76(46-53)89(72-40-31-56(79(5,6)7)47-61(72)54-25-21-20-22-26-54)74-52-69-68(84(16,17)64-27-23-24-28-65(64)85(69,18)19)51-71(74)86(77)70-39-36-60(50-73(70)88(75)57-32-29-55(30-33-57)78(2,3)4)87(58-34-37-62-66(48-58)82(12,13)43-41-80(62,8)9)59-35-38-63-67(49-59)83(14,15)44-42-81(63,10)11/h20-40,45-52H,41-44H2,1-19H3.

What are the key properties of 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine?

22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine has a molecular weight of 1168.52 g/mol, XLogP of 21.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-tert-butylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine is sourced from PubChem (CID 167394460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).