tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate

C42H39BF4N2O2 — CID 170780664

IUPACtert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate
SMILESCC(C)(C)OC(=O)n1cc(CC[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C42H39N2O2.BF4/c1-42(2,3)46-41(45)44-27-31(32-17-11-12-20-37(32)44)25-26-43-39-33-18-9-7-13-28(33)21-23-35(39)38(30-15-5-4-6-16-30)36-24-22-29-14-8-10-19-34(29)40(36)43;2-1(3,4)5/h4-20,27H,21-26H2,1-3H3;/q+1;-1
InChIKeyIUEKPYXPXDOJLL-UHFFFAOYSA-N
MW690.59 g/mol
LogP10.45
Rot. Bonds4

About tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate

tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate (PubChem CID 170780664) has the molecular formula C42H39BF4N2O2 and a molecular weight of 690.59 g/mol. Its IUPAC name is tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate.

Molecular Properties

Compound Nametert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate
PubChem CID170780664
Molecular FormulaC42H39BF4N2O2
Molecular Weight690.59 g/mol
Exact Mass690.30
IUPAC Nametert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate
SMILESCC(C)(C)OC(=O)n1cc(CC[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C42H39N2O2.BF4/c1-42(2,3)46-41(45)44-27-31(32-17-11-12-20-37(32)44)25-26-43-39-33-18-9-7-13-28(33)21-23-35(39)38(30-15-5-4-6-16-30)36-24-22-29-14-8-10-19-34(29)40(36)43;2-1(3,4)5/h4-20,27H,21-26H2,1-3H3;/q+1;-1
InChIKeyIUEKPYXPXDOJLL-UHFFFAOYSA-N
XLogP10.45
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate?
The IUPAC name of tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate (CID 170780664) is tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate.
What is the SMILES notation for tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate?
The canonical SMILES for tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate is CC(C)(C)OC(=O)n1cc(CC[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)c2ccccc21.F[B-](F)(F)F.
What is the InChIKey of tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate?
The InChIKey is IUEKPYXPXDOJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N2O2.BF4/c1-42(2,3)46-41(45)44-27-31(32-17-11-12-20-37(32)44)25-26-43-39-33-18-9-7-13-28(33)21-23-35(39)38(30-15-5-4-6-16-30)36-24-22-29-14-8-10-19-34(29)40(36)43;2-1(3,4)5/h4-20,27H,21-26H2,1-3H3;/q+1;-1.
What are the key properties of tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate?
tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate has a molecular weight of 690.59 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate is sourced from PubChem (CID 170780664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).