11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene

C43H36BF3N2O3 — CID 146729783

IUPAC11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene
SMILESCC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3oc5ccccc5c32)c2oc3ccccc3c2N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C43H36BF3N2O3/c1-41(2,3)25-15-19-27(20-16-25)48-32-23-29(52-43(45,46)47)24-33-36(32)44(39-37(48)30-11-7-9-13-34(30)50-39)40-38(31-12-8-10-14-35(31)51-40)49(33)28-21-17-26(18-22-28)42(4,5)6/h7-24H,1-6H3
InChIKeyRHEXOAFYDGCHLU-UHFFFAOYSA-N
MW696.58 g/mol
LogP10.76
Rot. Bonds3

About 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene

11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene (PubChem CID 146729783) has the molecular formula C43H36BF3N2O3 and a molecular weight of 696.58 g/mol. Its IUPAC name is 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene.

Molecular Properties

Compound Name11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene
PubChem CID146729783
Molecular FormulaC43H36BF3N2O3
Molecular Weight696.58 g/mol
Exact Mass696.28
IUPAC Name11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene
SMILESCC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3oc5ccccc5c32)c2oc3ccccc3c2N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C43H36BF3N2O3/c1-41(2,3)25-15-19-27(20-16-25)48-32-23-29(52-43(45,46)47)24-33-36(32)44(39-37(48)30-11-7-9-13-34(30)50-39)40-38(31-12-8-10-14-35(31)51-40)49(33)28-21-17-26(18-22-28)42(4,5)6/h7-24H,1-6H3
InChIKeyRHEXOAFYDGCHLU-UHFFFAOYSA-N
XLogP10.76
TPSA41.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.58
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene?
The IUPAC name of 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene (CID 146729783) is 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene.
What is the SMILES notation for 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene?
The canonical SMILES for 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene is CC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3oc5ccccc5c32)c2oc3ccccc3c2N4c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene?
The InChIKey is RHEXOAFYDGCHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36BF3N2O3/c1-41(2,3)25-15-19-27(20-16-25)48-32-23-29(52-43(45,46)47)24-33-36(32)44(39-37(48)30-11-7-9-13-34(30)50-39)40-38(31-12-8-10-14-35(31)51-40)49(33)28-21-17-26(18-22-28)42(4,5)6/h7-24H,1-6H3.
What are the key properties of 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene?
11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene has a molecular weight of 696.58 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-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),19,21,23-undecaene is sourced from PubChem (CID 146729783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).