3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide

C39H43NO9S3 — CID 160768529

IUPAC3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide
SMILESCCc1cc2c(C)cc(S(=O)(=O)O)cc2c2c1C/C(=C/C=C/C=C/C1N(CC)c3ccc4ccc(S(=O)(=O)O)cc4c3C1(C)C)C2(C)C.O=S(=O)=O
InChIInChI=1S/C39H43NO6S2.O3S/c1-8-25-20-30-24(3)19-29(48(44,45)46)23-33(30)36-31(25)21-27(38(36,4)5)13-11-10-12-14-35-39(6,7)37-32-22-28(47(41,42)43)17-15-26(32)16-18-34(37)40(35)9-2;1-4(2)3/h10-20,22-23,35H,8-9,21H2,1-7H3,(H,41,42,43)(H,44,45,46);/b11-10+,14-12+,27-13-;
InChIKeyRYZUPQNJHAFBTD-DXLJHQAOSA-N
MW765.97 g/mol
LogP7.41
Rot. Bonds7

About 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide

3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide (PubChem CID 160768529) has the molecular formula C39H43NO9S3 and a molecular weight of 765.97 g/mol. Its IUPAC name is 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide
PubChem CID160768529
Molecular FormulaC39H43NO9S3
Molecular Weight765.97 g/mol
Exact Mass765.21
IUPAC Name3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide
SMILESCCc1cc2c(C)cc(S(=O)(=O)O)cc2c2c1C/C(=C/C=C/C=C/C1N(CC)c3ccc4ccc(S(=O)(=O)O)cc4c3C1(C)C)C2(C)C.O=S(=O)=O
InChIInChI=1S/C39H43NO6S2.O3S/c1-8-25-20-30-24(3)19-29(48(44,45)46)23-33(30)36-31(25)21-27(38(36,4)5)13-11-10-12-14-35-39(6,7)37-32-22-28(47(41,42)43)17-15-26(32)16-18-34(37)40(35)9-2;1-4(2)3/h10-20,22-23,35H,8-9,21H2,1-7H3,(H,41,42,43)(H,44,45,46);/b11-10+,14-12+,27-13-;
InChIKeyRYZUPQNJHAFBTD-DXLJHQAOSA-N
XLogP7.41
TPSA163.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.97
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide?
The IUPAC name of 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide (CID 160768529) is 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide.
What is the SMILES notation for 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide?
The canonical SMILES for 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide is CCc1cc2c(C)cc(S(=O)(=O)O)cc2c2c1C/C(=C/C=C/C=C/C1N(CC)c3ccc4ccc(S(=O)(=O)O)cc4c3C1(C)C)C2(C)C.O=S(=O)=O.
What is the InChIKey of 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide?
The InChIKey is RYZUPQNJHAFBTD-DXLJHQAOSA-N. The full InChI is InChI=1S/C39H43NO6S2.O3S/c1-8-25-20-30-24(3)19-29(48(44,45)46)23-33(30)36-31(25)21-27(38(36,4)5)13-11-10-12-14-35-39(6,7)37-32-22-28(47(41,42)43)17-15-26(32)16-18-34(37)40(35)9-2;1-4(2)3/h10-20,22-23,35H,8-9,21H2,1-7H3,(H,41,42,43)(H,44,45,46);/b11-10+,14-12+,27-13-;.
What are the key properties of 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide?
3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide has a molecular weight of 765.97 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfo-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 160768529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).