4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline

C43H46N2P+ — CID 102301120

IUPAC4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/c2ccc3c(c2)-c2cc(/C=C/c4ccc(N(CC)CC)cc4)ccc2[P+]3(C)c2ccccc2)cc1
InChIInChI=1S/C43H46N2P/c1-6-44(7-2)37-25-19-33(20-26-37)15-17-35-23-29-42-40(31-35)41-32-36(18-16-34-21-27-38(28-22-34)45(8-3)9-4)24-30-43(41)46(42,5)39-13-11-10-12-14-39/h10-32H,6-9H2,1-5H3/q+1/b17-15+,18-16+
InChIKeyYVOJLBIJHSCFCE-YTEMWHBBSA-N
MW621.83 g/mol
LogP9.62
Rot. Bonds11

About 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline

4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline (PubChem CID 102301120) has the molecular formula C43H46N2P+ and a molecular weight of 621.83 g/mol. Its IUPAC name is 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline
PubChem CID102301120
Molecular FormulaC43H46N2P+
Molecular Weight621.83 g/mol
Exact Mass621.34
IUPAC Name4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/c2ccc3c(c2)-c2cc(/C=C/c4ccc(N(CC)CC)cc4)ccc2[P+]3(C)c2ccccc2)cc1
InChIInChI=1S/C43H46N2P/c1-6-44(7-2)37-25-19-33(20-26-37)15-17-35-23-29-42-40(31-35)41-32-36(18-16-34-21-27-38(28-22-34)45(8-3)9-4)24-30-43(41)46(42,5)39-13-11-10-12-14-39/h10-32H,6-9H2,1-5H3/q+1/b17-15+,18-16+
InChIKeyYVOJLBIJHSCFCE-YTEMWHBBSA-N
XLogP9.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline (CID 102301120) is 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=C/c2ccc3c(c2)-c2cc(/C=C/c4ccc(N(CC)CC)cc4)ccc2[P+]3(C)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline?
The InChIKey is YVOJLBIJHSCFCE-YTEMWHBBSA-N. The full InChI is InChI=1S/C43H46N2P/c1-6-44(7-2)37-25-19-33(20-26-37)15-17-35-23-29-42-40(31-35)41-32-36(18-16-34-21-27-38(28-22-34)45(8-3)9-4)24-30-43(41)46(42,5)39-13-11-10-12-14-39/h10-32H,6-9H2,1-5H3/q+1/b17-15+,18-16+.
What are the key properties of 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline?
4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 621.83 g/mol, XLogP of 9.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 102301120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).