7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene

C51H57BN2O2 — CID 174010948

About 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene

7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene (PubChem CID 174010948) has the molecular formula C51H57BN2O2 and a molecular weight of 740.84 g/mol. Its IUPAC name is 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene.

Molecular Properties

• Compound Name: 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene
• PubChem CID: 174010948
• Molecular Formula: C51H57BN2O2
• Molecular Weight: 740.84 g/mol
• Exact Mass: 740.45
• IUPAC Name: 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1oc3ccc(C(C)(C)C)cc3c1N2C1=CCC(C(C)(C)C)C=C1
• InChI: InChI=1S/C51H57BN2O2/c1-30-26-39-43-40(27-30)54(36-22-16-32(17-23-36)49(5,6)7)45-38-29-34(51(11,12)13)19-25-42(38)56-47(45)52(43)46-44(37-28-33(50(8,9)10)18-24-41(37)55-46)53(39)35-20-14-31(15-21-35)48(2,3)4/h14-16,18-29,32H,17H2,1-13H3
• InChIKey: PDAAPJLQQSLZDP-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.84
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene?

The IUPAC name of 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene (CID 174010948) is 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene.

What is the SMILES notation for 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene?

The canonical SMILES for 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1oc3ccc(C(C)(C)C)cc3c1N2C1=CCC(C(C)(C)C)C=C1.

What is the InChIKey of 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene?

The InChIKey is PDAAPJLQQSLZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57BN2O2/c1-30-26-39-43-40(27-30)54(36-22-16-32(17-23-36)49(5,6)7)45-38-29-34(51(11,12)13)19-25-42(38)56-47(45)52(43)46-44(37-28-33(50(8,9)10)18-24-41(37)55-46)53(39)35-20-14-31(15-21-35)48(2,3)4/h14-16,18-29,32H,17H2,1-13H3.

What are the key properties of 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene?

7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene has a molecular weight of 740.84 g/mol, XLogP of 12.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,21-ditert-butyl-11-(4-tert-butylcyclohexa-1,5-dien-1-yl)-17-(4-tert-butylphenyl)-14-methyl-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-undecaene is sourced from PubChem (CID 174010948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).