bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane

C87H118F4IN3P4 — CID 162128225

IUPACbis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane
SMILESC.CCCCN(P(c1ccccc1F)c1ccccc1F)P1[C@H](c2ccc(C(C)(C)C)cc2)CC[C@H]1c1ccc(C(C)(C)C)cc1.CCCCNP1[C@H](c2ccc(C(C)(C)C)cc2)CC[C@H]1c1ccc(C(C)(C)C)cc1.CCN(CC)CC.Fc1ccccc1P(I)c1ccccc1F
InChIInChI=1S/C40H49F2NP2.C28H42NP.C12H8F2IP.C6H15N.CH4/c1-8-9-28-43(45(37-16-12-10-14-33(37)41)38-17-13-11-15-34(38)42)44-35(29-18-22-31(23-19-29)39(2,3)4)26-27-36(44)30-20-24-32(25-21-30)40(5,6)7;1-8-9-20-29-30-25(21-10-14-23(15-11-21)27(2,3)4)18-19-26(30)22-12-16-24(17-13-22)28(5,6)7;13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)14;1-4-7(5-2)6-3;/h10-25,35-36H,8-9,26-28H2,1-7H3;10-17,25-26,29H,8-9,18-20H2,1-7H3;1-8H;4-6H2,1-3H3;1H4/t35-,36-;25-,26-;;;/m00.../s1
InChIKeyZIHZPKKICONZAM-CHSJHBIPSA-N
MW1532.71 g/mol
LogP26.06
Rot. Bonds20

About bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane

bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane (PubChem CID 162128225) has the molecular formula C87H118F4IN3P4 and a molecular weight of 1532.71 g/mol. Its IUPAC name is bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane.

Molecular Properties

Compound Namebis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane
PubChem CID162128225
Molecular FormulaC87H118F4IN3P4
Molecular Weight1532.71 g/mol
Exact Mass1531.73
IUPAC Namebis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane
SMILESC.CCCCN(P(c1ccccc1F)c1ccccc1F)P1[C@H](c2ccc(C(C)(C)C)cc2)CC[C@H]1c1ccc(C(C)(C)C)cc1.CCCCNP1[C@H](c2ccc(C(C)(C)C)cc2)CC[C@H]1c1ccc(C(C)(C)C)cc1.CCN(CC)CC.Fc1ccccc1P(I)c1ccccc1F
InChIInChI=1S/C40H49F2NP2.C28H42NP.C12H8F2IP.C6H15N.CH4/c1-8-9-28-43(45(37-16-12-10-14-33(37)41)38-17-13-11-15-34(38)42)44-35(29-18-22-31(23-19-29)39(2,3)4)26-27-36(44)30-20-24-32(25-21-30)40(5,6)7;1-8-9-20-29-30-25(21-10-14-23(15-11-21)27(2,3)4)18-19-26(30)22-12-16-24(17-13-22)28(5,6)7;13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)14;1-4-7(5-2)6-3;/h10-25,35-36H,8-9,26-28H2,1-7H3;10-17,25-26,29H,8-9,18-20H2,1-7H3;1-8H;4-6H2,1-3H3;1H4/t35-,36-;25-,26-;;;/m00.../s1
InChIKeyZIHZPKKICONZAM-CHSJHBIPSA-N
XLogP26.06
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001532.71
LogP ≤ 526.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane?
The IUPAC name of bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane (CID 162128225) is bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane.
What is the SMILES notation for bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane?
The canonical SMILES for bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane is C.CCCCN(P(c1ccccc1F)c1ccccc1F)P1[C@H](c2ccc(C(C)(C)C)cc2)CC[C@H]1c1ccc(C(C)(C)C)cc1.CCCCNP1[C@H](c2ccc(C(C)(C)C)cc2)CC[C@H]1c1ccc(C(C)(C)C)cc1.CCN(CC)CC.Fc1ccccc1P(I)c1ccccc1F.
What is the InChIKey of bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane?
The InChIKey is ZIHZPKKICONZAM-CHSJHBIPSA-N. The full InChI is InChI=1S/C40H49F2NP2.C28H42NP.C12H8F2IP.C6H15N.CH4/c1-8-9-28-43(45(37-16-12-10-14-33(37)41)38-17-13-11-15-34(38)42)44-35(29-18-22-31(23-19-29)39(2,3)4)26-27-36(44)30-20-24-32(25-21-30)40(5,6)7;1-8-9-20-29-30-25(21-10-14-23(15-11-21)27(2,3)4)18-19-26(30)22-12-16-24(17-13-22)28(5,6)7;13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)14;1-4-7(5-2)6-3;/h10-25,35-36H,8-9,26-28H2,1-7H3;10-17,25-26,29H,8-9,18-20H2,1-7H3;1-8H;4-6H2,1-3H3;1H4/t35-,36-;25-,26-;;;/m00.../s1.
What are the key properties of bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane?
bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane has a molecular weight of 1532.71 g/mol, XLogP of 26.06, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-fluorophenyl)-iodophosphane;(2S,5S)-N-bis(2-fluorophenyl)phosphanyl-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;(2S,5S)-N-butyl-2,5-bis(4-tert-butylphenyl)phospholan-1-amine;N,N-diethylethanamine;methane is sourced from PubChem (CID 162128225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).