[5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium

C51H57N2O4+ — CID 137028743

IUPAC[5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\OC(C)(C)OC(=O)\C1=C1/C(=C/C=C2/N(CCCC)c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCC)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C51H56N2O4/c1-9-11-31-52-39-27-23-33-17-13-15-19-37(33)45(39)49(3,4)41(52)29-25-35-21-22-36(43(35)44-47(54)56-51(7,8)57-48(44)55)26-30-42-50(5,6)46-38-20-16-14-18-34(38)24-28-40(46)53(42)32-12-10-2/h13-20,23-30H,9-12,21-22,31-32H2,1-8H3/p+1/b35-25+,36-26?,41-29+,42-30+
InChIKeySRVRYAPAMLZJDN-OKYNXZBRSA-O
MW762.03 g/mol
LogP12.01
Rot. Bonds8

About [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium

[5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium (PubChem CID 137028743) has the molecular formula C51H57N2O4+ and a molecular weight of 762.03 g/mol. Its IUPAC name is [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium.

Molecular Properties

Compound Name[5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium
PubChem CID137028743
Molecular FormulaC51H57N2O4+
Molecular Weight762.03 g/mol
Exact Mass761.43
IUPAC Name[5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\OC(C)(C)OC(=O)\C1=C1/C(=C/C=C2/N(CCCC)c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCC)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C51H56N2O4/c1-9-11-31-52-39-27-23-33-17-13-15-19-37(33)45(39)49(3,4)41(52)29-25-35-21-22-36(43(35)44-47(54)56-51(7,8)57-48(44)55)26-30-42-50(5,6)46-38-20-16-14-18-34(38)24-28-40(46)53(42)32-12-10-2/h13-20,23-30H,9-12,21-22,31-32H2,1-8H3/p+1/b35-25+,36-26?,41-29+,42-30+
InChIKeySRVRYAPAMLZJDN-OKYNXZBRSA-O
XLogP12.01
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.03
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium?
The IUPAC name of [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium (CID 137028743) is [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium.
What is the SMILES notation for [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium?
The canonical SMILES for [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium is [H]/[O+]=C1\OC(C)(C)OC(=O)\C1=C1/C(=C/C=C2/N(CCCC)c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCC)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium?
The InChIKey is SRVRYAPAMLZJDN-OKYNXZBRSA-O. The full InChI is InChI=1S/C51H56N2O4/c1-9-11-31-52-39-27-23-33-17-13-15-19-37(33)45(39)49(3,4)41(52)29-25-35-21-22-36(43(35)44-47(54)56-51(7,8)57-48(44)55)26-30-42-50(5,6)46-38-20-16-14-18-34(38)24-28-40(46)53(42)32-12-10-2/h13-20,23-30H,9-12,21-22,31-32H2,1-8H3/p+1/b35-25+,36-26?,41-29+,42-30+.
What are the key properties of [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium?
[5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium has a molecular weight of 762.03 g/mol, XLogP of 12.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oxidanium is sourced from PubChem (CID 137028743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).