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

C37H89N2O7P27 — CID 157266409

IUPACbis[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
SMILESC=C/C=C(\C)C1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.CC(=O)OC1/C=C/[C@H](C)C(/C(C)=C/CO)NC(=O)CCCCC1.PP(P)P(P(P)P)P(P(P)P)P(P)P.PPP(P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C19H29NO3.C18H29NO4.H16P14.H15P13/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19;1-13-9-10-16(23-15(3)21)7-5-4-6-8-17(22)19-18(13)14(2)11-12-20;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-8-12(9(2)3)13(10(4)5)11(6)7/h5,9,12-13,15,17,19H,1,6-8,10-11H2,2-4H3,(H,20,22);9-11,13,16,18,20H,4-8,12H2,1-3H3,(H,19,22);1-8H2;8H,1-7H2/b13-12+,14-9+;10-9+,14-11+;;/t15-,17?,19?;13-,16?,18?;;/m00../s1
InChIKeyAYAVTTZXBQYEAF-MCTVJFOHSA-N
MW1510.42 g/mol
LogP21.14
Rot. Bonds16

About 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

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 (PubChem CID 157266409) has the molecular formula C37H89N2O7P27 and a molecular weight of 1510.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[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
PubChem CID157266409
Molecular FormulaC37H89N2O7P27
Molecular Weight1510.42 g/mol
Exact Mass1509.96
IUPAC Namebis[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
SMILESC=C/C=C(\C)C1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.CC(=O)OC1/C=C/[C@H](C)C(/C(C)=C/CO)NC(=O)CCCCC1.PP(P)P(P(P)P)P(P(P)P)P(P)P.PPP(P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C19H29NO3.C18H29NO4.H16P14.H15P13/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19;1-13-9-10-16(23-15(3)21)7-5-4-6-8-17(22)19-18(13)14(2)11-12-20;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-8-12(9(2)3)13(10(4)5)11(6)7/h5,9,12-13,15,17,19H,1,6-8,10-11H2,2-4H3,(H,20,22);9-11,13,16,18,20H,4-8,12H2,1-3H3,(H,19,22);1-8H2;8H,1-7H2/b13-12+,14-9+;10-9+,14-11+;;/t15-,17?,19?;13-,16?,18?;;/m00../s1
InChIKeyAYAVTTZXBQYEAF-MCTVJFOHSA-N
XLogP21.14
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001510.42
LogP ≤ 521.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C)C1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.CC(=O)OC1/C=C/[C@H](C)C(/C(C)=C/CO)NC(=O)CCCCC1.PP(P)P(P(P)P)P(P(P)P)P(P)P.PPP(P(P)P)P(P(P)P)P(P)P.
What is the InChIKey of 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?
The InChIKey is AYAVTTZXBQYEAF-MCTVJFOHSA-N. The full InChI is InChI=1S/C19H29NO3.C18H29NO4.H16P14.H15P13/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19;1-13-9-10-16(23-15(3)21)7-5-4-6-8-17(22)19-18(13)14(2)11-12-20;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-8-12(9(2)3)13(10(4)5)11(6)7/h5,9,12-13,15,17,19H,1,6-8,10-11H2,2-4H3,(H,20,22);9-11,13,16,18,20H,4-8,12H2,1-3H3,(H,19,22);1-8H2;8H,1-7H2/b13-12+,14-9+;10-9+,14-11+;;/t15-,17?,19?;13-,16?,18?;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 1510.42 g/mol, XLogP of 21.14, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157266409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).