3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine

C76H76BN3Si — CID 177290121

About 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine

3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine (PubChem CID 177290121) has the molecular formula C76H76BN3Si and a molecular weight of 1070.36 g/mol. Its IUPAC name is 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine.

Molecular Properties

• Compound Name: 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine
• PubChem CID: 177290121
• Molecular Formula: C76H76BN3Si
• Molecular Weight: 1070.36 g/mol
• Exact Mass: 1069.59
• IUPAC Name: 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine
• SMILES: CC(C)c1ccc(N(c2cccc(C(C)C)c2)c2ccc3c4c2c2ccccc2n4-c2ccc4c5c2B3c2cc(C(C)(C)C)cc3c6cc(C(C)(C)C)cc(c6n-5c23)[Si]42c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C76H76BN3Si/c1-43(2)45-24-28-51(29-25-45)78(52-21-19-20-46(36-52)44(3)4)61-33-32-58-71-67(61)55-22-17-18-23-60(55)79(71)62-34-35-63-72-68(62)77(58)59-39-49(75(11,12)13)37-56-57-38-50(76(14,15)16)42-66(70(57)80(72)69(56)59)81(63)64-40-47(73(5,6)7)26-30-53(64)54-31-27-48(41-65(54)81)74(8,9)10/h17-44H,1-16H3
• InChIKey: DJOOPVIJPITRLT-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.36
LogP ≤ 5	15.60
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 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine?

The IUPAC name of 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine (CID 177290121) is 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine.

What is the SMILES notation for 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine?

The canonical SMILES for 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine is CC(C)c1ccc(N(c2cccc(C(C)C)c2)c2ccc3c4c2c2ccccc2n4-c2ccc4c5c2B3c2cc(C(C)(C)C)cc3c6cc(C(C)(C)C)cc(c6n-5c23)[Si]42c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1.

What is the InChIKey of 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine?

The InChIKey is DJOOPVIJPITRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76BN3Si/c1-43(2)45-24-28-51(29-25-45)78(52-21-19-20-46(36-52)44(3)4)61-33-32-58-71-67(61)55-22-17-18-23-60(55)79(71)62-34-35-63-72-68(62)77(58)59-39-49(75(11,12)13)37-56-57-38-50(76(14,15)16)42-66(70(57)80(72)69(56)59)81(63)64-40-47(73(5,6)7)26-30-53(64)54-31-27-48(41-65(54)81)74(8,9)10/h17-44H,1-16H3.

What are the key properties of 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine?

3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine has a molecular weight of 1070.36 g/mol, XLogP of 15.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine is sourced from PubChem (CID 177290121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).