17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine

C75H82BN3 — CID 167392619

About 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine

17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine (PubChem CID 167392619) has the molecular formula C75H82BN3 and a molecular weight of 1036.31 g/mol. Its IUPAC name is 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine.

Molecular Properties

• Compound Name: 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine
• PubChem CID: 167392619
• Molecular Formula: C75H82BN3
• Molecular Weight: 1036.31 g/mol
• Exact Mass: 1035.66
• IUPAC Name: 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N(c7ccccc7)c7ccccc7)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C75H82BN3/c1-47-36-54-58(74(13,14)45-72(54,9)10)42-63(47)79-65-44-59-56(73(11,12)46-75(59,15)16)41-61(65)76-60-40-55-57(71(7,8)35-34-70(55,5)6)43-64(60)78(62-33-32-49(69(2,3)4)37-53(62)48-26-20-17-21-27-48)66-38-52(39-67(79)68(66)76)77(50-28-22-18-23-29-50)51-30-24-19-25-31-51/h17-33,36-44H,34-35,45-46H2,1-16H3
• InChIKey: ZFGUFGRKPOEBNC-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.31
LogP ≤ 5	18.78
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 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine?

The IUPAC name of 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine (CID 167392619) is 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine.

What is the SMILES notation for 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine?

The canonical SMILES for 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N(c7ccccc7)c7ccccc7)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine?

The InChIKey is ZFGUFGRKPOEBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H82BN3/c1-47-36-54-58(74(13,14)45-72(54,9)10)42-63(47)79-65-44-59-56(73(11,12)46-75(59,15)16)41-61(65)76-60-40-55-57(71(7,8)35-34-70(55,5)6)43-64(60)78(62-33-32-49(69(2,3)4)37-53(62)48-26-20-17-21-27-48)66-38-52(39-67(79)68(66)76)77(50-28-22-18-23-29-50)51-30-24-19-25-31-51/h17-33,36-44H,34-35,45-46H2,1-16H3.

What are the key properties of 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine?

17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine has a molecular weight of 1036.31 g/mol, XLogP of 18.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-11-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine is sourced from PubChem (CID 167392619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).