bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

C27H107F2N5O4P78S — CID 160780305

IUPACbis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C27H27F2N5O4S.H80P78/c1-16(12-28)31-13-17-2-7-21(22(29)10-17)23-11-25(38-34-23)26-27(30)32-14-24(33-26)18-3-5-19(6-4-18)39(35,36)20-8-9-37-15-20;1-41(2)61(42(3)4)71(62(43(5)6)44(7)8)76(72(63(45(9)10)46(11)12)64(47(13)14)48(15)16)78(75(69(57(33)34)58(35)36)70(59(37)38)60(39)40)77(73(65(49(17)18)50(19)20)66(51(21)22)52(23)24)74(67(53(25)26)54(27)28)68(55(29)30)56(31)32/h2-7,10-11,14,16,20,31H,8-9,12-13,15H2,1H3,(H2,30,32);1-40H2
InChIKeySAMJNCXMZRUWBV-UHFFFAOYSA-N
MW3052.22 g/mol
LogP49.95
Rot. Bonds46

About bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 160780305) has the molecular formula C27H107F2N5O4P78S and a molecular weight of 3052.22 g/mol. Its IUPAC name is bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Namebis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID160780305
Molecular FormulaC27H107F2N5O4P78S
Molecular Weight3052.22 g/mol
Exact Mass3051.75
IUPAC Namebis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C27H27F2N5O4S.H80P78/c1-16(12-28)31-13-17-2-7-21(22(29)10-17)23-11-25(38-34-23)26-27(30)32-14-24(33-26)18-3-5-19(6-4-18)39(35,36)20-8-9-37-15-20;1-41(2)61(42(3)4)71(62(43(5)6)44(7)8)76(72(63(45(9)10)46(11)12)64(47(13)14)48(15)16)78(75(69(57(33)34)58(35)36)70(59(37)38)60(39)40)77(73(65(49(17)18)50(19)20)66(51(21)22)52(23)24)74(67(53(25)26)54(27)28)68(55(29)30)56(31)32/h2-7,10-11,14,16,20,31H,8-9,12-13,15H2,1H3,(H2,30,32);1-40H2
InChIKeySAMJNCXMZRUWBV-UHFFFAOYSA-N
XLogP49.95
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003052.22
LogP ≤ 549.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 160780305) is bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is CC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.
What is the InChIKey of bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is SAMJNCXMZRUWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S.H80P78/c1-16(12-28)31-13-17-2-7-21(22(29)10-17)23-11-25(38-34-23)26-27(30)32-14-24(33-26)18-3-5-19(6-4-18)39(35,36)20-8-9-37-15-20;1-41(2)61(42(3)4)71(62(43(5)6)44(7)8)76(72(63(45(9)10)46(11)12)64(47(13)14)48(15)16)78(75(69(57(33)34)58(35)36)70(59(37)38)60(39)40)77(73(65(49(17)18)50(19)20)66(51(21)22)52(23)24)74(67(53(25)26)54(27)28)68(55(29)30)56(31)32/h2-7,10-11,14,16,20,31H,8-9,12-13,15H2,1H3,(H2,30,32);1-40H2.
What are the key properties of bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 3052.22 g/mol, XLogP of 49.95, 46 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanylphosphane;3-[3-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 160780305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).