22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]

C55H45N2O+ — CID 140923286

IUPAC22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]
SMILESC#CCc1ccccc1C1=c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCC[N+]=5CCC4
InChIInChI=1S/C55H45N2O/c1-2-13-34-14-3-4-17-39(34)52-44-30-37-28-35-15-9-24-56-26-11-18-40(53(35)56)42(37)32-48(44)55(46-20-5-7-22-50(46)58-51-23-8-6-21-47(51)55)49-33-43-38(31-45(49)52)29-36-16-10-25-57-27-12-19-41(43)54(36)57/h1,3-8,14,17,20-23,28-33H,9-13,15-16,18-19,24-27H2/q+1
InChIKeyWMRUFRCCYSKQMV-UHFFFAOYSA-N
MW749.98 g/mol
LogP9.30
Rot. Bonds2

About 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]

22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene] (PubChem CID 140923286) has the molecular formula C55H45N2O+ and a molecular weight of 749.98 g/mol. Its IUPAC name is 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene].

Molecular Properties

Compound Name22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]
PubChem CID140923286
Molecular FormulaC55H45N2O+
Molecular Weight749.98 g/mol
Exact Mass749.35
IUPAC Name22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]
SMILESC#CCc1ccccc1C1=c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCC[N+]=5CCC4
InChIInChI=1S/C55H45N2O/c1-2-13-34-14-3-4-17-39(34)52-44-30-37-28-35-15-9-24-56-26-11-18-40(53(35)56)42(37)32-48(44)55(46-20-5-7-22-50(46)58-51-23-8-6-21-47(51)55)49-33-43-38(31-45(49)52)29-36-16-10-25-57-27-12-19-41(43)54(36)57/h1,3-8,14,17,20-23,28-33H,9-13,15-16,18-19,24-27H2/q+1
InChIKeyWMRUFRCCYSKQMV-UHFFFAOYSA-N
XLogP9.30
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.98
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]?
The IUPAC name of 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene] (CID 140923286) is 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene].
What is the SMILES notation for 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]?
The canonical SMILES for 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene] is C#CCc1ccccc1C1=c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCC[N+]=5CCC4.
What is the InChIKey of 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]?
The InChIKey is WMRUFRCCYSKQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N2O/c1-2-13-34-14-3-4-17-39(34)52-44-30-37-28-35-15-9-24-56-26-11-18-40(53(35)56)42(37)32-48(44)55(46-20-5-7-22-50(46)58-51-23-8-6-21-47(51)55)49-33-43-38(31-45(49)52)29-36-16-10-25-57-27-12-19-41(43)54(36)57/h1,3-8,14,17,20-23,28-33H,9-13,15-16,18-19,24-27H2/q+1.
What are the key properties of 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene]?
22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene] has a molecular weight of 749.98 g/mol, XLogP of 9.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(2-prop-2-ynylphenyl)spiro[31-aza-13-azonianonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,13(36),17,19,21,23,25,27(35)-undecaene-5,9'-xanthene] is sourced from PubChem (CID 140923286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).