5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine

C66H60BN3 — CID 174115347

About 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine

5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine (PubChem CID 174115347) has the molecular formula C66H60BN3 and a molecular weight of 906.04 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine
• PubChem CID: 174115347
• Molecular Formula: C66H60BN3
• Molecular Weight: 906.04 g/mol
• Exact Mass: 905.49
• IUPAC Name: 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5-n5c7cc8ccccc8cc7c7c8ccccc8c(c4c75)-c4ccc(N(c5ccccc5)c5ccccc5)cc43)C(C)(C)CCC6(C)C)ccc21
• InChI: InChI=1S/C66H60BN3/c1-63(2)31-32-64(3,4)52-37-46(28-30-51(52)63)70-57-38-45(68(43-21-11-9-12-22-43)44-23-13-10-14-24-44)27-29-49(57)59-47-25-17-18-26-48(47)60-50-35-41-19-15-16-20-42(41)36-56(50)69-58-40-54-53(65(5,6)33-34-66(54,7)8)39-55(58)67(70)61(59)62(60)69/h9-30,35-40H,31-34H2,1-8H3
• InChIKey: UMBIDPZTQSFBFK-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.04
LogP ≤ 5	16.50
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 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine?

The IUPAC name of 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine (CID 174115347) is 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine.

What is the SMILES notation for 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine?

The canonical SMILES for 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine is CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5-n5c7cc8ccccc8cc7c7c8ccccc8c(c4c75)-c4ccc(N(c5ccccc5)c5ccccc5)cc43)C(C)(C)CCC6(C)C)ccc21.

What is the InChIKey of 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine?

The InChIKey is UMBIDPZTQSFBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60BN3/c1-63(2)31-32-64(3,4)52-37-46(28-30-51(52)63)70-57-38-45(68(43-21-11-9-12-22-43)44-23-13-10-14-24-44)27-29-49(57)59-47-25-17-18-26-48(47)60-50-35-41-19-15-16-20-42(41)36-56(50)69-58-40-54-53(65(5,6)33-34-66(54,7)8)39-55(58)67(70)61(59)62(60)69/h9-30,35-40H,31-34H2,1-8H3.

What are the key properties of 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine?

5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine has a molecular weight of 906.04 g/mol, XLogP of 16.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine is sourced from PubChem (CID 174115347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).