5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide

C36H26N3OP — CID 90070085

IUPAC5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide
SMILESCc1cc(-c2ccc3c(c2)-c2ccccc2P2(=O)c4ccccc4-c4cc(-c5ccnc(C)c5)ccc4N32)ccn1
InChIInChI=1S/C36H26N3OP/c1-23-19-27(15-17-37-23)25-11-13-33-31(21-25)29-7-3-5-9-35(29)41(40)36-10-6-4-8-30(36)32-22-26(12-14-34(32)39(33)41)28-16-18-38-24(2)20-28/h3-22H,1-2H3
InChIKeyMHAGNCSZCCQTPW-UHFFFAOYSA-N
MW547.60 g/mol
LogP8.46
Rot. Bonds2

About 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide

5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide (PubChem CID 90070085) has the molecular formula C36H26N3OP and a molecular weight of 547.60 g/mol. Its IUPAC name is 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide.

Molecular Properties

Compound Name5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide
PubChem CID90070085
Molecular FormulaC36H26N3OP
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC Name5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide
SMILESCc1cc(-c2ccc3c(c2)-c2ccccc2P2(=O)c4ccccc4-c4cc(-c5ccnc(C)c5)ccc4N32)ccn1
InChIInChI=1S/C36H26N3OP/c1-23-19-27(15-17-37-23)25-11-13-33-31(21-25)29-7-3-5-9-35(29)41(40)36-10-6-4-8-30(36)32-22-26(12-14-34(32)39(33)41)28-16-18-38-24(2)20-28/h3-22H,1-2H3
InChIKeyMHAGNCSZCCQTPW-UHFFFAOYSA-N
XLogP8.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide?
The IUPAC name of 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide (CID 90070085) is 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide.
What is the SMILES notation for 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide?
The canonical SMILES for 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide is Cc1cc(-c2ccc3c(c2)-c2ccccc2P2(=O)c4ccccc4-c4cc(-c5ccnc(C)c5)ccc4N32)ccn1.
What is the InChIKey of 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide?
The InChIKey is MHAGNCSZCCQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N3OP/c1-23-19-27(15-17-37-23)25-11-13-33-31(21-25)29-7-3-5-9-35(29)41(40)36-10-6-4-8-30(36)32-22-26(12-14-34(32)39(33)41)28-16-18-38-24(2)20-28/h3-22H,1-2H3.
What are the key properties of 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide?
5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide has a molecular weight of 547.60 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-bis(2-methyl-4-pyridinyl)-1-aza-14λ5-phosphahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene 14-oxide is sourced from PubChem (CID 90070085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).