3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

C36H26FN7O4 — CID 163237196

IUPAC3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2C1=NC2=CC(F)=CC3=NC(n4c5ccc(OC)cc5c5cc(OC)ccc54)=NC(=N1)N23
InChIInChI=1S/C36H26FN7O4/c1-45-20-5-9-28-24(15-20)25-16-21(46-2)6-10-29(25)42(28)34-38-32-13-19(37)14-33-39-35(41-36(40-34)44(32)33)43-30-11-7-22(47-3)17-26(30)27-18-23(48-4)8-12-31(27)43/h5-18H,1-4H3
InChIKeyFDHAJJHCNFWSDH-UHFFFAOYSA-N
MW639.65 g/mol
LogP6.84
Rot. Bonds4

About 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 163237196) has the molecular formula C36H26FN7O4 and a molecular weight of 639.65 g/mol. Its IUPAC name is 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID163237196
Molecular FormulaC36H26FN7O4
Molecular Weight639.65 g/mol
Exact Mass639.20
IUPAC Name3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2C1=NC2=CC(F)=CC3=NC(n4c5ccc(OC)cc5c5cc(OC)ccc54)=NC(=N1)N23
InChIInChI=1S/C36H26FN7O4/c1-45-20-5-9-28-24(15-20)25-16-21(46-2)6-10-29(25)42(28)34-38-32-13-19(37)14-33-39-35(41-36(40-34)44(32)33)43-30-11-7-22(47-3)17-26(30)27-18-23(48-4)8-12-31(27)43/h5-18H,1-4H3
InChIKeyFDHAJJHCNFWSDH-UHFFFAOYSA-N
XLogP6.84
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (CID 163237196) is 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is COc1ccc2c(c1)c1cc(OC)ccc1n2C1=NC2=CC(F)=CC3=NC(n4c5ccc(OC)cc5c5cc(OC)ccc54)=NC(=N1)N23.
What is the InChIKey of 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is FDHAJJHCNFWSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26FN7O4/c1-45-20-5-9-28-24(15-20)25-16-21(46-2)6-10-29(25)42(28)34-38-32-13-19(37)14-33-39-35(41-36(40-34)44(32)33)43-30-11-7-22(47-3)17-26(30)27-18-23(48-4)8-12-31(27)43/h5-18H,1-4H3.
What are the key properties of 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 639.65 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(3,6-dimethoxycarbazol-9-yl)-11-fluoro-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 163237196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).