5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine

C52H51BN2O — CID 174325477

About 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine

5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine (PubChem CID 174325477) has the molecular formula C52H51BN2O and a molecular weight of 730.81 g/mol. Its IUPAC name is 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine.

Molecular Properties

• Compound Name: 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine
• PubChem CID: 174325477
• Molecular Formula: C52H51BN2O
• Molecular Weight: 730.81 g/mol
• Exact Mass: 730.41
• IUPAC Name: 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc3c64)C3(C)CC3CC5(C)C)ccc21
• InChI: InChI=1S/C52H51BN2O/c1-49(2)24-25-50(3,4)39-26-36(22-23-38(39)49)55-44-30-40-41(52(7)32-33(52)31-51(40,5)6)29-43(44)53-42-20-14-15-21-46(42)56-47-28-37(27-45(55)48(47)53)54(34-16-10-8-11-17-34)35-18-12-9-13-19-35/h8-23,26-30,33H,24-25,31-32H2,1-7H3
• InChIKey: TYEQISCWNKGLAE-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	11.87
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 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine?

The IUPAC name of 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine (CID 174325477) is 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine.

What is the SMILES notation for 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine?

The canonical SMILES for 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc3c64)C3(C)CC3CC5(C)C)ccc21.

What is the InChIKey of 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine?

The InChIKey is TYEQISCWNKGLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51BN2O/c1-49(2)24-25-50(3,4)39-26-36(22-23-38(39)49)55-44-30-40-41(52(7)32-33(52)31-51(40,5)6)29-43(44)53-42-20-14-15-21-46(42)56-47-28-37(27-45(55)48(47)53)54(34-16-10-8-11-17-34)35-18-12-9-13-19-35/h8-23,26-30,33H,24-25,31-32H2,1-7H3.

What are the key properties of 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine?

5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine has a molecular weight of 730.81 g/mol, XLogP of 11.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9,9-trimethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-oxa-13-aza-1-boraheptacyclo[12.11.1.02,12.04,10.05,7.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20,22,24-nonaen-16-amine is sourced from PubChem (CID 174325477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).