19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine

C74H70BN3 — CID 174142757

About 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine

19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine (PubChem CID 174142757) has the molecular formula C74H70BN3 and a molecular weight of 1012.21 g/mol. Its IUPAC name is 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine.

Molecular Properties

• Compound Name: 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine
• PubChem CID: 174142757
• Molecular Formula: C74H70BN3
• Molecular Weight: 1012.21 g/mol
• Exact Mass: 1011.57
• IUPAC Name: 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine
• SMILES: CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)-c2cc(C(C)C)cc4c2B(c2cccc5c2N4c2cc4ccccc4cc2C5(c2ccccc2)c2ccccc2)N3c2cccc(CCCC)c2)cc1
• InChI: InChI=1S/C74H70BN3/c1-6-9-22-52-35-39-60(40-36-52)76(61-41-37-53(38-42-61)23-10-7-2)62-43-44-69-64(50-62)65-46-57(51(4)5)49-71-72(65)75(78(69)63-32-20-25-54(45-63)24-11-8-3)68-34-21-33-66-73(68)77(71)70-48-56-27-19-18-26-55(56)47-67(70)74(66,58-28-14-12-15-29-58)59-30-16-13-17-31-59/h12-21,25-51H,6-11,22-24H2,1-5H3
• InChIKey: SNGYSNGTTQLROL-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.21
LogP ≤ 5	18.86
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 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine?

The IUPAC name of 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine (CID 174142757) is 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine.

What is the SMILES notation for 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine?

The canonical SMILES for 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)-c2cc(C(C)C)cc4c2B(c2cccc5c2N4c2cc4ccccc4cc2C5(c2ccccc2)c2ccccc2)N3c2cccc(CCCC)c2)cc1.

What is the InChIKey of 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine?

The InChIKey is SNGYSNGTTQLROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H70BN3/c1-6-9-22-52-35-39-60(40-36-52)76(61-41-37-53(38-42-61)23-10-7-2)62-43-44-69-64(50-62)65-46-57(51(4)5)49-71-72(65)75(78(69)63-32-20-25-54(45-63)24-11-8-3)68-34-21-33-66-73(68)77(71)70-48-56-27-19-18-26-55(56)47-67(70)74(66,58-28-14-12-15-29-58)59-30-16-13-17-31-59/h12-21,25-51H,6-11,22-24H2,1-5H3.

What are the key properties of 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine?

19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine has a molecular weight of 1012.21 g/mol, XLogP of 18.86, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(3-butylphenyl)-N,N-bis(4-butylphenyl)-12,12-diphenyl-28-propan-2-yl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaen-23-amine is sourced from PubChem (CID 174142757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).