10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene

C41H44N2P2 — CID 140706609

IUPAC10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene
SMILESCC1=CCC2C(=C1)P(C(C)C)Cc1cccc3cc4cccc(c4nc13)CP(C(C)C)c1cc(C)ccc1N2c1ccccc1
InChIInChI=1S/C41H44N2P2/c1-27(2)44-25-33-14-10-12-31-24-32-13-11-15-34(41(32)42-40(31)33)26-45(28(3)4)39-23-30(6)19-21-37(39)43(35-16-8-7-9-17-35)36-20-18-29(5)22-38(36)44/h7-20,22-24,27-28,37H,21,25-26H2,1-6H3
InChIKeyYMYDCJSXQAPIJX-UHFFFAOYSA-N
MW626.77 g/mol
LogP11.56
Rot. Bonds3

About 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene

10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene (PubChem CID 140706609) has the molecular formula C41H44N2P2 and a molecular weight of 626.77 g/mol. Its IUPAC name is 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene.

Molecular Properties

Compound Name10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene
PubChem CID140706609
Molecular FormulaC41H44N2P2
Molecular Weight626.77 g/mol
Exact Mass626.30
IUPAC Name10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene
SMILESCC1=CCC2C(=C1)P(C(C)C)Cc1cccc3cc4cccc(c4nc13)CP(C(C)C)c1cc(C)ccc1N2c1ccccc1
InChIInChI=1S/C41H44N2P2/c1-27(2)44-25-33-14-10-12-31-24-32-13-11-15-34(41(32)42-40(31)33)26-45(28(3)4)39-23-30(6)19-21-37(39)43(35-16-8-7-9-17-35)36-20-18-29(5)22-38(36)44/h7-20,22-24,27-28,37H,21,25-26H2,1-6H3
InChIKeyYMYDCJSXQAPIJX-UHFFFAOYSA-N
XLogP11.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene with MolForge

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Related Compounds

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
CID 140706592
benzene;2-methylnaphthalene
CID 159438891
7-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene
CID 170258496
2,6-dimethylnaphthalene;2-methylnaphthalene
CID 158480305
6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one
CID 132851384
3,7-dimethyl-1-phenylpyrazolo[4,3-b]quinoxaline
CID 15882579
2-methylnaphthalene chloride
CID 21193556
2-methylnaphthalene;dihydrate
CID 174912803
12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,12,15-heptaene
CID 71652871
3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992749
(4R)-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992660
6-methyl-1-phenyl-2-(trichloromethyl)-2H-quinoline
CID 177433207

Frequently Asked Questions

What is the IUPAC name of 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene?
The IUPAC name of 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene (CID 140706609) is 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene.
What is the SMILES notation for 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene?
The canonical SMILES for 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene is CC1=CCC2C(=C1)P(C(C)C)Cc1cccc3cc4cccc(c4nc13)CP(C(C)C)c1cc(C)ccc1N2c1ccccc1.
What is the InChIKey of 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene?
The InChIKey is YMYDCJSXQAPIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2P2/c1-27(2)44-25-33-14-10-12-31-24-32-13-11-15-34(41(32)42-40(31)33)26-45(28(3)4)39-23-30(6)19-21-37(39)43(35-16-8-7-9-17-35)36-20-18-29(5)22-38(36)44/h7-20,22-24,27-28,37H,21,25-26H2,1-6H3.
What are the key properties of 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene?
10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene has a molecular weight of 626.77 g/mol, XLogP of 11.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-dimethyl-14-phenyl-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(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene is sourced from PubChem (CID 140706609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).