10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene

C39H32N2O2P2 — CID 140706662

IUPAC10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene
SMILESCC1=CCC2Nc3ccc(C)cc3P(c3ccccc3)Oc3cccc4cc5cccc(c5nc34)OP(c3ccccc3)C2=C1
InChIInChI=1S/C39H32N2O2P2/c1-26-19-21-32-36(23-26)44(30-13-5-3-6-14-30)42-34-17-9-11-28-25-29-12-10-18-35(39(29)41-38(28)34)43-45(31-15-7-4-8-16-31)37-24-27(2)20-22-33(37)40-32/h3-21,23-25,33,40H,22H2,1-2H3
InChIKeySDIMUYQPLGSVNS-UHFFFAOYSA-N
MW622.65 g/mol
LogP9.25
Rot. Bonds2

About 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene

10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene (PubChem CID 140706662) has the molecular formula C39H32N2O2P2 and a molecular weight of 622.65 g/mol. Its IUPAC name is 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene.

Molecular Properties

Compound Name10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene
PubChem CID140706662
Molecular FormulaC39H32N2O2P2
Molecular Weight622.65 g/mol
Exact Mass622.19
IUPAC Name10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene
SMILESCC1=CCC2Nc3ccc(C)cc3P(c3ccccc3)Oc3cccc4cc5cccc(c5nc34)OP(c3ccccc3)C2=C1
InChIInChI=1S/C39H32N2O2P2/c1-26-19-21-32-36(23-26)44(30-13-5-3-6-14-30)42-34-17-9-11-28-25-29-12-10-18-35(39(29)41-38(28)34)43-45(31-15-7-4-8-16-31)37-24-27(2)20-22-33(37)40-32/h3-21,23-25,33,40H,22H2,1-2H3
InChIKeySDIMUYQPLGSVNS-UHFFFAOYSA-N
XLogP9.25
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene with MolForge

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Related Compounds

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31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene?
The IUPAC name of 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene (CID 140706662) is 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene.
What is the SMILES notation for 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene?
The canonical SMILES for 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene is CC1=CCC2Nc3ccc(C)cc3P(c3ccccc3)Oc3cccc4cc5cccc(c5nc34)OP(c3ccccc3)C2=C1.
What is the InChIKey of 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene?
The InChIKey is SDIMUYQPLGSVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O2P2/c1-26-19-21-32-36(23-26)44(30-13-5-3-6-14-30)42-34-17-9-11-28-25-29-12-10-18-35(39(29)41-38(28)34)43-45(31-15-7-4-8-16-31)37-24-27(2)20-22-33(37)40-32/h3-21,23-25,33,40H,22H2,1-2H3.
What are the key properties of 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene?
10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene has a molecular weight of 622.65 g/mol, XLogP of 9.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene is sourced from PubChem (CID 140706662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).