bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate

C70H58Cl2N4O12 — CID 139050681

IUPACbis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate
SMILESCOc1ccc2c(c1)-c1cc(OC)ccc1[N+]2=C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.COc1ccc2c(c1)-c1cc(OC)ccc1[N+]2=C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C35H29N2O2.2ClHO4/c2*1-38-30-19-21-34-32(24-30)33-25-31(39-2)20-22-35(33)36(34)23-9-10-26-15-17-29(18-16-26)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28;2*2-1(3,4)5/h2*3-25H,1-2H3;2*(H,2,3,4,5)/q2*+1;;/p-2
InChIKeyINPXXGLDWBJEEW-UHFFFAOYSA-L
MW1218.16 g/mol
LogP8.03
Rot. Bonds14

About bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate

bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate (PubChem CID 139050681) has the molecular formula C70H58Cl2N4O12 and a molecular weight of 1218.16 g/mol. Its IUPAC name is bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate.

Molecular Properties

Compound Namebis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate
PubChem CID139050681
Molecular FormulaC70H58Cl2N4O12
Molecular Weight1218.16 g/mol
Exact Mass1216.34
IUPAC Namebis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate
SMILESCOc1ccc2c(c1)-c1cc(OC)ccc1[N+]2=C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.COc1ccc2c(c1)-c1cc(OC)ccc1[N+]2=C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C35H29N2O2.2ClHO4/c2*1-38-30-19-21-34-32(24-30)33-25-31(39-2)20-22-35(33)36(34)23-9-10-26-15-17-29(18-16-26)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28;2*2-1(3,4)5/h2*3-25H,1-2H3;2*(H,2,3,4,5)/q2*+1;;/p-2
InChIKeyINPXXGLDWBJEEW-UHFFFAOYSA-L
XLogP8.03
TPSA233.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.16
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate?
The IUPAC name of bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate (CID 139050681) is bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate.
What is the SMILES notation for bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate?
The canonical SMILES for bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate is COc1ccc2c(c1)-c1cc(OC)ccc1[N+]2=C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.COc1ccc2c(c1)-c1cc(OC)ccc1[N+]2=C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate?
The InChIKey is INPXXGLDWBJEEW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C35H29N2O2.2ClHO4/c2*1-38-30-19-21-34-32(24-30)33-25-31(39-2)20-22-35(33)36(34)23-9-10-26-15-17-29(18-16-26)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28;2*2-1(3,4)5/h2*3-25H,1-2H3;2*(H,2,3,4,5)/q2*+1;;/p-2.
What are the key properties of bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate?
bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate has a molecular weight of 1218.16 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(E)-3-(3,6-dimethoxycarbazol-9-ium-9-ylidene)prop-1-enyl]-N,N-diphenylaniline) diperchlorate is sourced from PubChem (CID 139050681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).