(4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one

C48H42N2O4S2+2 — CID 154595261

IUPAC(4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one
SMILESCC[N+]1=C2/C(=C3\C(=O)C(c4cc5cc6sc(C7=C(O)/C(=C8\CCCC9(C)C8=[N+](CC)c8ccccc89)C7=O)cc6cc5s4)=C3O)CCCC2(C)c2ccccc21
InChIInChI=1S/C48H40N2O4S2/c1-5-49-31-17-9-7-15-29(31)47(3)19-11-13-27(45(47)49)37-41(51)39(42(37)52)35-23-25-21-34-26(22-33(25)55-35)24-36(56-34)40-43(53)38(44(40)54)28-14-12-20-48(4)30-16-8-10-18-32(30)50(6-2)46(28)48/h7-10,15-18,21-24H,5-6,11-14,19-20H2,1-4H3/p+2
InChIKeyPPNFAPUMLSXPQD-UHFFFAOYSA-P
MW775.01 g/mol
LogP10.93
Rot. Bonds4

About (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one

(4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 154595261) has the molecular formula C48H42N2O4S2+2 and a molecular weight of 775.01 g/mol. Its IUPAC name is (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one
PubChem CID154595261
Molecular FormulaC48H42N2O4S2+2
Molecular Weight775.01 g/mol
Exact Mass774.26
IUPAC Name(4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one
SMILESCC[N+]1=C2/C(=C3\C(=O)C(c4cc5cc6sc(C7=C(O)/C(=C8\CCCC9(C)C8=[N+](CC)c8ccccc89)C7=O)cc6cc5s4)=C3O)CCCC2(C)c2ccccc21
InChIInChI=1S/C48H40N2O4S2/c1-5-49-31-17-9-7-15-29(31)47(3)19-11-13-27(45(47)49)37-41(51)39(42(37)52)35-23-25-21-34-26(22-33(25)55-35)24-36(56-34)40-43(53)38(44(40)54)28-14-12-20-48(4)30-16-8-10-18-32(30)50(6-2)46(28)48/h7-10,15-18,21-24H,5-6,11-14,19-20H2,1-4H3/p+2
InChIKeyPPNFAPUMLSXPQD-UHFFFAOYSA-P
XLogP10.93
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one (CID 154595261) is (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one is CC[N+]1=C2/C(=C3\C(=O)C(c4cc5cc6sc(C7=C(O)/C(=C8\CCCC9(C)C8=[N+](CC)c8ccccc89)C7=O)cc6cc5s4)=C3O)CCCC2(C)c2ccccc21.
What is the InChIKey of (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is PPNFAPUMLSXPQD-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H40N2O4S2/c1-5-49-31-17-9-7-15-29(31)47(3)19-11-13-27(45(47)49)37-41(51)39(42(37)52)35-23-25-21-34-26(22-33(25)55-35)24-36(56-34)40-43(53)38(44(40)54)28-14-12-20-48(4)30-16-8-10-18-32(30)50(6-2)46(28)48/h7-10,15-18,21-24H,5-6,11-14,19-20H2,1-4H3/p+2.
What are the key properties of (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one?
(4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 775.01 g/mol, XLogP of 10.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-[2-[(3Z)-3-(9-ethyl-4a-methyl-3,4-dihydro-2H-carbazol-9-ium-1-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 154595261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).