4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline

C46H48N3S+ — CID 72618871

IUPAC4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)C4CC=c5ccccc5=C4C3(C)C)=C2Sc2ccc(N)cc2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C46H48N3S/c1-45(2)40(48(5)38-26-18-30-12-7-9-16-36(30)42(38)45)28-20-32-14-11-15-33(44(32)50-35-24-22-34(47)23-25-35)21-29-41-46(3,4)43-37-17-10-8-13-31(37)19-27-39(43)49(41)6/h7-10,12-13,16-26,28-29,39H,11,14-15,27,47H2,1-6H3/q+1
InChIKeyBQLOPSNVLWPNSF-UHFFFAOYSA-N
MW674.98 g/mol
LogP9.27
Rot. Bonds5

About 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline

4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline (PubChem CID 72618871) has the molecular formula C46H48N3S+ and a molecular weight of 674.98 g/mol. Its IUPAC name is 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline.

Molecular Properties

Compound Name4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline
PubChem CID72618871
Molecular FormulaC46H48N3S+
Molecular Weight674.98 g/mol
Exact Mass674.36
IUPAC Name4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)C4CC=c5ccccc5=C4C3(C)C)=C2Sc2ccc(N)cc2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C46H48N3S/c1-45(2)40(48(5)38-26-18-30-12-7-9-16-36(30)42(38)45)28-20-32-14-11-15-33(44(32)50-35-24-22-34(47)23-25-35)21-29-41-46(3,4)43-37-17-10-8-13-31(37)19-27-39(43)49(41)6/h7-10,12-13,16-26,28-29,39H,11,14-15,27,47H2,1-6H3/q+1
InChIKeyBQLOPSNVLWPNSF-UHFFFAOYSA-N
XLogP9.27
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.98
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline?
The IUPAC name of 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline (CID 72618871) is 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline.
What is the SMILES notation for 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline?
The canonical SMILES for 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline is CN1C(=CC=C2CCCC(C=CC3=[N+](C)C4CC=c5ccccc5=C4C3(C)C)=C2Sc2ccc(N)cc2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline?
The InChIKey is BQLOPSNVLWPNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N3S/c1-45(2)40(48(5)38-26-18-30-12-7-9-16-36(30)42(38)45)28-20-32-14-11-15-33(44(32)50-35-24-22-34(47)23-25-35)21-29-41-46(3,4)43-37-17-10-8-13-31(37)19-27-39(43)49(41)6/h7-10,12-13,16-26,28-29,39H,11,14-15,27,47H2,1-6H3/q+1.
What are the key properties of 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline?
4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline has a molecular weight of 674.98 g/mol, XLogP of 9.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,1,3-trimethyl-3a,4-dihydrobenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylaniline is sourced from PubChem (CID 72618871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).