17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene

C50H47BN2O2 — CID 174010935

About 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene

17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene (PubChem CID 174010935) has the molecular formula C50H47BN2O2 and a molecular weight of 718.75 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene.

Molecular Properties

• Compound Name: 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene
• PubChem CID: 174010935
• Molecular Formula: C50H47BN2O2
• Molecular Weight: 718.75 g/mol
• Exact Mass: 718.37
• IUPAC Name: 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1-c1ccc(C(C)(C)C)cc1)c1c(oc4ccccc14)B3c1oc3c(c1N2c1ccc(C(C)(C)C)cc1)CC(C)C=C3
• InChI: InChI=1S/C50H47BN2O2/c1-30-17-26-43-38(27-30)46-48(55-43)51-44-40(52(46)35-24-22-34(23-25-35)50(6,7)8)28-31(2)29-41(44)53(45-37-14-10-12-16-42(37)54-47(45)51)39-15-11-9-13-36(39)32-18-20-33(21-19-32)49(3,4)5/h9-26,28-30H,27H2,1-8H3
• InChIKey: YFGZJOCKOQWANB-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.75
LogP ≤ 5	11.88
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 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene?

The IUPAC name of 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene (CID 174010935) is 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene.

What is the SMILES notation for 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene?

The canonical SMILES for 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene is Cc1cc2c3c(c1)N(c1ccccc1-c1ccc(C(C)(C)C)cc1)c1c(oc4ccccc14)B3c1oc3c(c1N2c1ccc(C(C)(C)C)cc1)CC(C)C=C3.

What is the InChIKey of 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene?

The InChIKey is YFGZJOCKOQWANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47BN2O2/c1-30-17-26-43-38(27-30)46-48(55-43)51-44-40(52(46)35-24-22-34(23-25-35)50(6,7)8)28-31(2)29-41(44)53(45-37-14-10-12-16-42(37)54-47(45)51)39-15-11-9-13-36(39)32-18-20-33(21-19-32)49(3,4)5/h9-26,28-30H,27H2,1-8H3.

What are the key properties of 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene?

17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene has a molecular weight of 718.75 g/mol, XLogP of 11.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene is sourced from PubChem (CID 174010935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).