N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine

C73H76BN3S — CID 157176037

About N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine

N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine (PubChem CID 157176037) has the molecular formula C73H76BN3S and a molecular weight of 1038.31 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine
• PubChem CID: 157176037
• Molecular Formula: C73H76BN3S
• Molecular Weight: 1038.31 g/mol
• Exact Mass: 1037.59
• IUPAC Name: N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine
• SMILES: Cc1cc2c3c(c1)N1c4c(cc5c(c4B3c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc6sc7ccccc7c6c4)cc3N2c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)CCC5(C)C)C2(C)CCCCC12C
• InChI: InChI=1S/C73H76BN3S/c1-45-39-60-65-61(40-45)77-67-56(72(12)35-19-20-36-73(72,77)13)44-55-64(71(10,11)38-37-70(55,8)9)66(67)74(65)57-32-30-51(43-59(57)76(60)58-33-27-48(69(5,6)7)41-53(58)46-21-15-14-16-22-46)75(49-28-25-47(26-29-49)68(2,3)4)50-31-34-63-54(42-50)52-23-17-18-24-62(52)78-63/h14-18,21-34,39-44H,19-20,35-38H2,1-13H3
• InChIKey: AOAATEPCTCDZFJ-UHFFFAOYSA-N
• XLogP: 18.80
• 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	1038.31
LogP ≤ 5	18.80
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-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine?

The IUPAC name of N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine (CID 157176037) is N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine is Cc1cc2c3c(c1)N1c4c(cc5c(c4B3c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc6sc7ccccc7c6c4)cc3N2c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)CCC5(C)C)C2(C)CCCCC12C.

What is the InChIKey of N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine?

The InChIKey is AOAATEPCTCDZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H76BN3S/c1-45-39-60-65-61(40-45)77-67-56(72(12)35-19-20-36-73(72,77)13)44-55-64(71(10,11)38-37-70(55,8)9)66(67)74(65)57-32-30-51(43-59(57)76(60)58-33-27-48(69(5,6)7)41-53(58)46-21-15-14-16-22-46)75(49-28-25-47(26-29-49)68(2,3)4)50-31-34-63-54(42-50)52-23-17-18-24-62(52)78-63/h14-18,21-34,39-44H,19-20,35-38H2,1-13H3.

What are the key properties of N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine?

N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine has a molecular weight of 1038.31 g/mol, XLogP of 18.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzothiophen-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine is sourced from PubChem (CID 157176037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).