7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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

C56H50BN3O2 — CID 160853900

About 7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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 160853900) has the molecular formula C56H50BN3O2 and a molecular weight of 807.85 g/mol. Its IUPAC name is 7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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: 160853900
• Molecular Formula: C56H50BN3O2
• Molecular Weight: 807.85 g/mol
• Exact Mass: 807.40
• IUPAC Name: 7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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: Cc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C)cc2)cc1
• InChI: InChI=1S/C56H50BN3O2/c1-35-19-25-41(26-20-35)59-46-33-43(58(39-15-11-9-12-16-39)40-17-13-10-14-18-40)34-47-50(46)57(53-51(59)44-31-37(55(3,4)5)23-29-48(44)61-53)54-52(60(47)42-27-21-36(2)22-28-42)45-32-38(56(6,7)8)24-30-49(45)62-54/h9-34H,1-8H3
• InChIKey: QUTNQAWUOWRTLR-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.85
LogP ≤ 5	13.94
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-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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 160853900) is 7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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 Cc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C)cc2)cc1.

What is the InChIKey of 7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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 QUTNQAWUOWRTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50BN3O2/c1-35-19-25-41(26-20-35)59-46-33-43(58(39-15-11-9-12-16-39)40-17-13-10-14-18-40)34-47-50(46)57(53-51(59)44-31-37(55(3,4)5)23-29-48(44)61-53)54-52(60(47)42-27-21-36(2)22-28-42)45-32-38(56(6,7)8)24-30-49(45)62-54/h9-34H,1-8H3.

What are the key properties of 7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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 807.85 g/mol, XLogP of 13.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-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 160853900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).