N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline

C39H33N2S+ — CID 175504252

IUPACN,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline
SMILESC[N+]1=C(C=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C39H33N2S/c1-39(2)37(40(3)35-25-20-28-12-10-11-17-34(28)38(35)39)27-24-33-23-26-36(42-33)29-18-21-32(22-19-29)41(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-27H,1-3H3/q+1
InChIKeyJIOUAHGRJAXTKS-UHFFFAOYSA-N
MW561.77 g/mol
LogP10.76
Rot. Bonds6

About N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline

N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline (PubChem CID 175504252) has the molecular formula C39H33N2S+ and a molecular weight of 561.77 g/mol. Its IUPAC name is N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline
PubChem CID175504252
Molecular FormulaC39H33N2S+
Molecular Weight561.77 g/mol
Exact Mass561.24
IUPAC NameN,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline
SMILESC[N+]1=C(C=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C39H33N2S/c1-39(2)37(40(3)35-25-20-28-12-10-11-17-34(28)38(35)39)27-24-33-23-26-36(42-33)29-18-21-32(22-19-29)41(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-27H,1-3H3/q+1
InChIKeyJIOUAHGRJAXTKS-UHFFFAOYSA-N
XLogP10.76
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
CID 137119760
4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 156755928
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 118403597
N-[4-[4-[4-(N-[4-[5-[4-(N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 58729753
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-11,11-dimethyl-N-(4-methylphenyl)benzo[a]fluoren-9-amine;N-(11,11-dimethylbenzo[a]fluoren-9-yl)-11,11-dimethyl-N-phenylbenzo[a]fluoren-9-amine;11,11-dimethyl-N,N-bis(4-phenylphenyl)benzo[a]fluoren-9-amine;11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)benzo[a]fluoren-9-amine
CID 160513135
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 59032537
1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437601

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline (CID 175504252) is N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline is C[N+]1=C(C=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline?
The InChIKey is JIOUAHGRJAXTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N2S/c1-39(2)37(40(3)35-25-20-28-12-10-11-17-34(28)38(35)39)27-24-33-23-26-36(42-33)29-18-21-32(22-19-29)41(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-27H,1-3H3/q+1.
What are the key properties of N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline?
N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline has a molecular weight of 561.77 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline is sourced from PubChem (CID 175504252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).