N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine

C73H78BN3S — CID 167391676

About N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine

N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine (PubChem CID 167391676) has the molecular formula C73H78BN3S and a molecular weight of 1040.33 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine
• PubChem CID: 167391676
• Molecular Formula: C73H78BN3S
• Molecular Weight: 1040.33 g/mol
• Exact Mass: 1039.60
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2sc3ccccc3c2c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C73H78BN3S/c1-45-38-63-67-64(39-45)77(51-28-31-55-56(41-51)71(10,11)35-34-70(55,8)9)62-44-58-57(72(12,13)36-37-73(58,14)15)43-60(62)74(67)59-32-29-52(42-61(59)76(63)50-30-33-66-54(40-50)53-18-16-17-19-65(53)78-66)75(48-24-20-46(21-25-48)68(2,3)4)49-26-22-47(23-27-49)69(5,6)7/h16-33,38-44H,34-37H2,1-15H3
• InChIKey: VBZOPLRZXIHVFT-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.33
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine (CID 167391676) is N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2sc3ccccc3c2c1)C(C)(C)CCC4(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine?

The InChIKey is VBZOPLRZXIHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78BN3S/c1-45-38-63-67-64(39-45)77(51-28-31-55-56(41-51)71(10,11)35-34-70(55,8)9)62-44-58-57(72(12,13)36-37-73(58,14)15)43-60(62)74(67)59-32-29-52(42-61(59)76(63)50-30-33-66-54(40-50)53-18-16-17-19-65(53)78-66)75(48-24-20-46(21-25-48)68(2,3)4)49-26-22-47(23-27-49)69(5,6)7/h16-33,38-44H,34-37H2,1-15H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine?

N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine has a molecular weight of 1040.33 g/mol, XLogP of 19.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-21-amine is sourced from PubChem (CID 167391676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).