bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane

C36H86IN2O5P21 — CID 123924002

IUPACbis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane
SMILESCC/C=C(\C)[C@@H](NC(=O)CCCCCCO)[C@@H](C)/C=C/I.CC/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.PP(P)P(P(P)P)P(P)P.PPP(P)P(P(P)P)P(P)P
InChIInChI=1S/C19H31NO3.C17H30INO2.H13P11.H12P10/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19;1-4-9-14(2)17(15(3)11-12-18)19-16(21)10-7-5-6-8-13-20;1-7-10(6)11(8(2)3)9(4)5;1-7(2)10(8(3)4)9(5)6/h9,12-13,15,17,19H,5-8,10-11H2,1-4H3,(H,20,22);9,11-12,15,17,20H,4-8,10,13H2,1-3H3,(H,19,21);7H,1-6H2;1-6H2/b13-12+,14-9+;12-11+,14-9+;;/t15-,17?,19+;15-,17+;;/m00../s1
InChIKeyURAMMAIEVLGDGT-ITIPMUDZSA-N
MW1404.45 g/mol
LogP19.66
Rot. Bonds21

About bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane

bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane (PubChem CID 123924002) has the molecular formula C36H86IN2O5P21 and a molecular weight of 1404.45 g/mol. Its IUPAC name is bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane.

Molecular Properties

Compound Namebis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane
PubChem CID123924002
Molecular FormulaC36H86IN2O5P21
Molecular Weight1404.45 g/mol
Exact Mass1404.01
IUPAC Namebis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane
SMILESCC/C=C(\C)[C@@H](NC(=O)CCCCCCO)[C@@H](C)/C=C/I.CC/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.PP(P)P(P(P)P)P(P)P.PPP(P)P(P(P)P)P(P)P
InChIInChI=1S/C19H31NO3.C17H30INO2.H13P11.H12P10/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19;1-4-9-14(2)17(15(3)11-12-18)19-16(21)10-7-5-6-8-13-20;1-7-10(6)11(8(2)3)9(4)5;1-7(2)10(8(3)4)9(5)6/h9,12-13,15,17,19H,5-8,10-11H2,1-4H3,(H,20,22);9,11-12,15,17,20H,4-8,10,13H2,1-3H3,(H,19,21);7H,1-6H2;1-6H2/b13-12+,14-9+;12-11+,14-9+;;/t15-,17?,19+;15-,17+;;/m00../s1
InChIKeyURAMMAIEVLGDGT-ITIPMUDZSA-N
XLogP19.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001404.45
LogP ≤ 519.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane with MolForge

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Related Compounds

[(2S,3S,4E)-2-[(E)-4-hydroxybut-2-en-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
CID 58297756
[(E)-3-[(3S,4E)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl] acetate
CID 59865194
[(3S,4E)-2-[(E)-4-hydroxybut-2-en-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
CID 59865199
[(2S,3S,4E)-2-[(E)-4-butoxybut-2-en-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
CID 68315732
[(E)-3-[(2S,3S,4E)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl] acetate
CID 68315746
N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide
CID 88933420
3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate
CID 90758811
[(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
CID 91184953
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphane;bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;[(2S,3S,4E)-2-[(E)-4-hydroxybut-2-en-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 123254151
bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;octanoic acid;tris[bis(phosphanyl)phosphanyl]phosphane
CID 123334311
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;bis([(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate)
CID 123543054
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphane;bis[bis(phosphanyl)phosphanyl]phosphanyl-bis[bis(phosphanyl)phosphanyl]phosphane;[(3S,4E)-2-[(E)-4-hydroxybut-2-en-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate;[(3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 157266409

Frequently Asked Questions

What is the IUPAC name of bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane?
The IUPAC name of bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane (CID 123924002) is bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane.
What is the SMILES notation for bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane?
The canonical SMILES for bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane is CC/C=C(\C)[C@@H](NC(=O)CCCCCCO)[C@@H](C)/C=C/I.CC/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.PP(P)P(P(P)P)P(P)P.PPP(P)P(P(P)P)P(P)P.
What is the InChIKey of bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane?
The InChIKey is URAMMAIEVLGDGT-ITIPMUDZSA-N. The full InChI is InChI=1S/C19H31NO3.C17H30INO2.H13P11.H12P10/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19;1-4-9-14(2)17(15(3)11-12-18)19-16(21)10-7-5-6-8-13-20;1-7-10(6)11(8(2)3)9(4)5;1-7(2)10(8(3)4)9(5)6/h9,12-13,15,17,19H,5-8,10-11H2,1-4H3,(H,20,22);9,11-12,15,17,20H,4-8,10,13H2,1-3H3,(H,19,21);7H,1-6H2;1-6H2/b13-12+,14-9+;12-11+,14-9+;;/t15-,17?,19+;15-,17+;;/m00../s1.
What are the key properties of bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane?
bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane has a molecular weight of 1404.45 g/mol, XLogP of 19.66, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide;[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate;tris[bis(phosphanyl)phosphanyl]phosphane is sourced from PubChem (CID 123924002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).