5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C46H33BCl2F2N4 — CID 174042132

IUPAC5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC#CCn1c2ccccc2c2cc(/C=C/C3=[N+]4C(=C(C)c5c(C)c(Cl)c(/C=C/c6ccc7c(c6)c6ccccc6n7CC#C)n5[B-]4(F)F)C(C)=C3Cl)ccc21
InChIInChI=1S/C46H33BCl2F2N4/c1-6-24-52-37-14-10-8-12-33(37)35-26-31(16-20-39(35)52)18-22-41-43(48)28(3)45-30(5)46-29(4)44(49)42(55(46)47(50,51)54(41)45)23-19-32-17-21-40-36(27-32)34-13-9-11-15-38(34)53(40)25-7-2/h1-2,8-23,26-27H,24-25H2,3-5H3/b22-18+,23-19+
InChIKeyDYCXLHRAHJRMLV-DPIBHUQISA-N
MW761.51 g/mol
LogP11.76
Rot. Bonds6

About 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 174042132) has the molecular formula C46H33BCl2F2N4 and a molecular weight of 761.51 g/mol. Its IUPAC name is 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID174042132
Molecular FormulaC46H33BCl2F2N4
Molecular Weight761.51 g/mol
Exact Mass760.21
IUPAC Name5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC#CCn1c2ccccc2c2cc(/C=C/C3=[N+]4C(=C(C)c5c(C)c(Cl)c(/C=C/c6ccc7c(c6)c6ccccc6n7CC#C)n5[B-]4(F)F)C(C)=C3Cl)ccc21
InChIInChI=1S/C46H33BCl2F2N4/c1-6-24-52-37-14-10-8-12-33(37)35-26-31(16-20-39(35)52)18-22-41-43(48)28(3)45-30(5)46-29(4)44(49)42(55(46)47(50,51)54(41)45)23-19-32-17-21-40-36(27-32)34-13-9-11-15-38(34)53(40)25-7-2/h1-2,8-23,26-27H,24-25H2,3-5H3/b22-18+,23-19+
InChIKeyDYCXLHRAHJRMLV-DPIBHUQISA-N
XLogP11.76
TPSA17.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.51
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 174042132) is 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is C#CCn1c2ccccc2c2cc(/C=C/C3=[N+]4C(=C(C)c5c(C)c(Cl)c(/C=C/c6ccc7c(c6)c6ccccc6n7CC#C)n5[B-]4(F)F)C(C)=C3Cl)ccc21.
What is the InChIKey of 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is DYCXLHRAHJRMLV-DPIBHUQISA-N. The full InChI is InChI=1S/C46H33BCl2F2N4/c1-6-24-52-37-14-10-8-12-33(37)35-26-31(16-20-39(35)52)18-22-41-43(48)28(3)45-30(5)46-29(4)44(49)42(55(46)47(50,51)54(41)45)23-19-32-17-21-40-36(27-32)34-13-9-11-15-38(34)53(40)25-7-2/h1-2,8-23,26-27H,24-25H2,3-5H3/b22-18+,23-19+.
What are the key properties of 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 761.51 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dichloro-2,2-difluoro-6,8,10-trimethyl-4,12-bis[(E)-2-(9-prop-2-ynylcarbazol-3-yl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 174042132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).