5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine

C73H78BN3 — CID 167390795

About 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine

5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine (PubChem CID 167390795) has the molecular formula C73H78BN3 and a molecular weight of 1008.26 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
• PubChem CID: 167390795
• Molecular Formula: C73H78BN3
• Molecular Weight: 1008.26 g/mol
• Exact Mass: 1007.63
• IUPAC Name: 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc(-c6ccccc6)ccc5N(c5ccc6c(c5C)C(C)(C)CCC6(C)C)c5cc(N(c6ccccc6)c6ccccc6)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C73H78BN3/c1-46-38-54-57(73(13,14)45-72(54,11)12)43-62(46)77-63-44-56-55(69(5,6)34-35-70(56,7)8)42-59(63)74-58-39-49(48-24-18-15-19-25-48)30-32-61(58)76(60-33-31-53-66(47(60)2)71(9,10)37-36-68(53,3)4)64-40-52(41-65(77)67(64)74)75(50-26-20-16-21-27-50)51-28-22-17-23-29-51/h15-33,38-44H,34-37,45H2,1-14H3
• InChIKey: IYPMEPORRAMCGZ-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.26
LogP ≤ 5	18.18
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 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The IUPAC name of 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine (CID 167390795) is 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine.

What is the SMILES notation for 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The canonical SMILES for 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc(-c6ccccc6)ccc5N(c5ccc6c(c5C)C(C)(C)CCC6(C)C)c5cc(N(c6ccccc6)c6ccccc6)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The InChIKey is IYPMEPORRAMCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78BN3/c1-46-38-54-57(73(13,14)45-72(54,11)12)43-62(46)77-63-44-56-55(69(5,6)34-35-70(56,7)8)42-59(63)74-58-39-49(48-24-18-15-19-25-48)30-32-61(58)76(60-33-31-53-66(47(60)2)71(9,10)37-36-68(53,3)4)64-40-52(41-65(77)67(64)74)75(50-26-20-16-21-27-50)51-28-22-17-23-29-51/h15-33,38-44H,34-37,45H2,1-14H3.

What are the key properties of 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine has a molecular weight of 1008.26 g/mol, XLogP of 18.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N,22-triphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine is sourced from PubChem (CID 167390795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).