7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine

C52H49BN2OS2 — CID 164847110

About 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine

7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine (PubChem CID 164847110) has the molecular formula C52H49BN2OS2 and a molecular weight of 792.92 g/mol. Its IUPAC name is 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine.

Molecular Properties

• Compound Name: 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine
• PubChem CID: 164847110
• Molecular Formula: C52H49BN2OS2
• Molecular Weight: 792.92 g/mol
• Exact Mass: 792.34
• IUPAC Name: 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3sc5ccc(C(C)(C)C)cc5c3O4)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C52H49BN2OS2/c1-50(2,3)32-20-24-37(25-21-32)55-41-30-38(54(35-16-12-10-13-17-35)36-18-14-11-15-19-36)31-42-45(41)53(48-46(55)39-28-33(51(4,5)6)22-26-43(39)57-48)49-47(56-42)40-29-34(52(7,8)9)23-27-44(40)58-49/h10-31H,1-9H3
• InChIKey: CQGBXVAWQBBACC-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 15.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.92
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine?

The IUPAC name of 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine (CID 164847110) is 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine.

What is the SMILES notation for 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine?

The canonical SMILES for 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3sc5ccc(C(C)(C)C)cc5c3O4)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine?

The InChIKey is CQGBXVAWQBBACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49BN2OS2/c1-50(2,3)32-20-24-37(25-21-32)55-41-30-38(54(35-16-12-10-13-17-35)36-18-14-11-15-19-36)31-42-45(41)53(48-46(55)39-28-33(51(4,5)6)22-26-43(39)57-48)49-47(56-42)40-29-34(52(7,8)9)23-27-44(40)58-49/h10-31H,1-9H3.

What are the key properties of 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine?

7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine has a molecular weight of 792.92 g/mol, XLogP of 13.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine is sourced from PubChem (CID 164847110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).