N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine

C85H86BN3 — CID 174142756

About N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine

N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine (PubChem CID 174142756) has the molecular formula C85H86BN3 and a molecular weight of 1160.46 g/mol. Its IUPAC name is N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine.

Molecular Properties

• Compound Name: N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine
• PubChem CID: 174142756
• Molecular Formula: C85H86BN3
• Molecular Weight: 1160.46 g/mol
• Exact Mass: 1159.69
• IUPAC Name: N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine
• SMILES: CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)-c2cc(-c4ccccc4)cc4c2B(c2cccc5c2N4c2cc4c(cc2C5(c2ccccc2)c2ccccc2)C(C)(C)CCC4(C)C)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C85H86BN3/c1-11-13-25-57-35-39-63(40-36-57)87(64-41-37-58(38-42-64)26-14-12-2)65-44-46-76-67(53-65)68-51-60(59-27-18-15-19-28-59)52-78-79(68)86(89(76)66-43-45-69-71(54-66)82(5,6)48-47-81(69,3)4)75-34-24-33-70-80(75)88(78)77-56-73-72(83(7,8)49-50-84(73,9)10)55-74(77)85(70,61-29-20-16-21-30-61)62-31-22-17-23-32-62/h15-24,27-46,51-56H,11-14,25-26,47-50H2,1-10H3
• InChIKey: VNIQVYFTLACFOR-UHFFFAOYSA-N
• XLogP: 21.61
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.46
LogP ≤ 5	21.61
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 N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine?

The IUPAC name of N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine (CID 174142756) is N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine.

What is the SMILES notation for N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine?

The canonical SMILES for N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)-c2cc(-c4ccccc4)cc4c2B(c2cccc5c2N4c2cc4c(cc2C5(c2ccccc2)c2ccccc2)C(C)(C)CCC4(C)C)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine?

The InChIKey is VNIQVYFTLACFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H86BN3/c1-11-13-25-57-35-39-63(40-36-57)87(64-41-37-58(38-42-64)26-14-12-2)65-44-46-76-67(53-65)68-51-60(59-27-18-15-19-28-59)52-78-79(68)86(89(76)66-43-45-69-71(54-66)82(5,6)48-47-81(69,3)4)75-34-24-33-70-80(75)88(78)77-56-73-72(83(7,8)49-50-84(73,9)10)55-74(77)85(70,61-29-20-16-21-30-61)62-31-22-17-23-32-62/h15-24,27-46,51-56H,11-14,25-26,47-50H2,1-10H3.

What are the key properties of N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine?

N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine has a molecular weight of 1160.46 g/mol, XLogP of 21.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine is sourced from PubChem (CID 174142756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).