22-(2-methoxyphenyl)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]

C53H45N2O2+ — CID 139318876

IUPAC22-(2-methoxyphenyl)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]
SMILESCOc1ccccc1C1=c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCC[N+]=5CCC4
InChIInChI=1S/C53H45N2O2/c1-56-47-19-5-2-14-38(47)50-41-28-34-26-32-12-8-22-54-24-10-15-36(51(32)54)39(34)30-45(41)53(43-17-3-6-20-48(43)57-49-21-7-4-18-44(49)53)46-31-40-35(29-42(46)50)27-33-13-9-23-55-25-11-16-37(40)52(33)55/h2-7,14,17-21,26-31H,8-13,15-16,22-25H2,1H3/q+1
InChIKeyZZMIXAZFSIPXLV-UHFFFAOYSA-N
MW741.96 g/mol
LogP9.13
Rot. Bonds2

About 22-(2-methoxyphenyl)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-methoxyphenyl)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 139318876) has the molecular formula C53H45N2O2+ and a molecular weight of 741.96 g/mol. Its IUPAC name is 22-(2-methoxyphenyl)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-methoxyphenyl)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 CID139318876
Molecular FormulaC53H45N2O2+
Molecular Weight741.96 g/mol
Exact Mass741.35
IUPAC Name22-(2-methoxyphenyl)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]
SMILESCOc1ccccc1C1=c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCC[N+]=5CCC4
InChIInChI=1S/C53H45N2O2/c1-56-47-19-5-2-14-38(47)50-41-28-34-26-32-12-8-22-54-24-10-15-36(51(32)54)39(34)30-45(41)53(43-17-3-6-20-48(43)57-49-21-7-4-18-44(49)53)46-31-40-35(29-42(46)50)27-33-13-9-23-55-25-11-16-37(40)52(33)55/h2-7,14,17-21,26-31H,8-13,15-16,22-25H2,1H3/q+1
InChIKeyZZMIXAZFSIPXLV-UHFFFAOYSA-N
XLogP9.13
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.96
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 139318876) is 22-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1ccccc1C1=c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCC[N+]=5CCC4.
What is the InChIKey of 22-(2-methoxyphenyl)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 ZZMIXAZFSIPXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N2O2/c1-56-47-19-5-2-14-38(47)50-41-28-34-26-32-12-8-22-54-24-10-15-36(51(32)54)39(34)30-45(41)53(43-17-3-6-20-48(43)57-49-21-7-4-18-44(49)53)46-31-40-35(29-42(46)50)27-33-13-9-23-55-25-11-16-37(40)52(33)55/h2-7,14,17-21,26-31H,8-13,15-16,22-25H2,1H3/q+1.
What are the key properties of 22-(2-methoxyphenyl)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-methoxyphenyl)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 741.96 g/mol, XLogP of 9.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(2-methoxyphenyl)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 139318876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).