[5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium

C57H57N2O2+ — CID 169131035

About [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium

[5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium (PubChem CID 169131035) has the molecular formula C57H57N2O2+ and a molecular weight of 802.09 g/mol. Its IUPAC name is [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium.

Molecular Properties

• Compound Name: [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium
• PubChem CID: 169131035
• Molecular Formula: C57H57N2O2+
• Molecular Weight: 802.09 g/mol
• Exact Mass: 801.44
• IUPAC Name: [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium
• SMILES: C#CCN(CC#C)c1ccc(C(=C\C(=C)C(C)(C)C)/C=C/C2=C(c3ccc(C#C)cc3)/C(=C/C=C3\C=C(C(C)(C)C)Oc4cc(N(CC#C)CC#C)ccc43)CCC2)c([OH2+])c1
• InChI: InChI=1S/C57H56N2O2/c1-13-33-58(34-14-2)48-29-31-50(52(60)39-48)46(37-41(6)56(7,8)9)27-25-43-19-18-20-44(55(43)45-23-21-42(17-5)22-24-45)26-28-47-38-54(57(10,11)12)61-53-40-49(30-32-51(47)53)59(35-15-3)36-16-4/h1-5,21-32,37-40,60H,6,18-20,33-36H2,7-12H3/p+1/b27-25+,44-26+,46-37-,47-28+
• InChIKey: BLVCJXKGVOAVJG-FRRQPOCCSA-O
• XLogP: 11.76
• TPSA: 38.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.09
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium?

The IUPAC name of [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium (CID 169131035) is [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium.

What is the SMILES notation for [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium?

The canonical SMILES for [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium is C#CCN(CC#C)c1ccc(C(=C\C(=C)C(C)(C)C)/C=C/C2=C(c3ccc(C#C)cc3)/C(=C/C=C3\C=C(C(C)(C)C)Oc4cc(N(CC#C)CC#C)ccc43)CCC2)c([OH2+])c1.

What is the InChIKey of [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium?

The InChIKey is BLVCJXKGVOAVJG-FRRQPOCCSA-O. The full InChI is InChI=1S/C57H56N2O2/c1-13-33-58(34-14-2)48-29-31-50(52(60)39-48)46(37-41(6)56(7,8)9)27-25-43-19-18-20-44(55(43)45-23-21-42(17-5)22-24-45)26-28-47-38-54(57(10,11)12)61-53-40-49(30-32-51(47)53)59(35-15-3)36-16-4/h1-5,21-32,37-40,60H,6,18-20,33-36H2,7-12H3/p+1/b27-25+,44-26+,46-37-,47-28+.

What are the key properties of [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium?

[5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium has a molecular weight of 802.09 g/mol, XLogP of 11.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[bis(prop-2-ynyl)amino]-2-[(1E,3Z)-1-[(3E)-3-[(2E)-2-[7-[bis(prop-2-ynyl)amino]-2-tert-butylchromen-4-ylidene]ethylidene]-2-(4-ethynylphenyl)cyclohexen-1-yl]-6,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]phenyl]oxidanium is sourced from PubChem (CID 169131035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).