N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167391193

About N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167391193) 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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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: 167391193
• Molecular Formula: C73H78BN3S
• Molecular Weight: 1040.33 g/mol
• Exact Mass: 1039.60
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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(c1cccc4sc5ccccc5c14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C73H78BN3S/c1-44-36-62-67-63(37-44)77(59-41-55-52(38-45(59)2)72(13,14)43-73(55,15)16)61-42-54-53(70(9,10)34-35-71(54,11)12)40-57(61)74(67)56-33-32-50(39-60(56)76(62)58-21-19-23-65-66(58)51-20-17-18-22-64(51)78-65)75(48-28-24-46(25-29-48)68(3,4)5)49-30-26-47(27-31-49)69(6,7)8/h17-33,36-42H,34-35,43H2,1-16H3
• InChIKey: IACSQXVXDINJFU-UHFFFAOYSA-N
• XLogP: 19.13
• 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	19.13
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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167391193) is N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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(c1cccc4sc5ccccc5c14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 IACSQXVXDINJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78BN3S/c1-44-36-62-67-63(37-44)77(59-41-55-52(38-45(59)2)72(13,14)43-73(55,15)16)61-42-54-53(70(9,10)34-35-71(54,11)12)40-57(61)74(67)56-33-32-50(39-60(56)76(62)58-21-19-23-65-66(58)51-20-17-18-22-64(51)78-65)75(48-28-24-46(25-29-48)68(3,4)5)49-30-26-47(27-31-49)69(6,7)8/h17-33,36-42H,34-35,43H2,1-16H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 19.13, 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-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167391193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).