chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol

C56H58ClN6O4P3 — CID 158331448

IUPACchloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol
SMILESCc1ccc(O)c(-c2c(O)ccc(C)c2C)c1C.Cc1ccc(OP(n2cccc2)n2cccc2)c(-c2c(OP(n3cccc3)n3cccc3)ccc(C)c2C)c1C.ClP(n1cccc1)n1cccc1
InChIInChI=1S/C32H32N4O2P2.C16H18O2.C8H8ClN2P/c1-25-13-15-29(37-39(33-17-5-6-18-33)34-19-7-8-20-34)31(27(25)3)32-28(4)26(2)14-16-30(32)38-40(35-21-9-10-22-35)36-23-11-12-24-36;1-9-5-7-13(17)15(11(9)3)16-12(4)10(2)6-8-14(16)18;9-12(10-5-1-2-6-10)11-7-3-4-8-11/h5-24H,1-4H3;5-8,17-18H,1-4H3;1-8H
InChIKeyGQBFVCGQNRWRDU-UHFFFAOYSA-N
MW1007.49 g/mol
LogP16.35
Rot. Bonds12

About chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol

chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol (PubChem CID 158331448) has the molecular formula C56H58ClN6O4P3 and a molecular weight of 1007.49 g/mol. Its IUPAC name is chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol.

Molecular Properties

Compound Namechloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol
PubChem CID158331448
Molecular FormulaC56H58ClN6O4P3
Molecular Weight1007.49 g/mol
Exact Mass1006.34
IUPAC Namechloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol
SMILESCc1ccc(O)c(-c2c(O)ccc(C)c2C)c1C.Cc1ccc(OP(n2cccc2)n2cccc2)c(-c2c(OP(n3cccc3)n3cccc3)ccc(C)c2C)c1C.ClP(n1cccc1)n1cccc1
InChIInChI=1S/C32H32N4O2P2.C16H18O2.C8H8ClN2P/c1-25-13-15-29(37-39(33-17-5-6-18-33)34-19-7-8-20-34)31(27(25)3)32-28(4)26(2)14-16-30(32)38-40(35-21-9-10-22-35)36-23-11-12-24-36;1-9-5-7-13(17)15(11(9)3)16-12(4)10(2)6-8-14(16)18;9-12(10-5-1-2-6-10)11-7-3-4-8-11/h5-24H,1-4H3;5-8,17-18H,1-4H3;1-8H
InChIKeyGQBFVCGQNRWRDU-UHFFFAOYSA-N
XLogP16.35
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.49
LogP ≤ 516.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol?
The IUPAC name of chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol (CID 158331448) is chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol.
What is the SMILES notation for chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol?
The canonical SMILES for chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol is Cc1ccc(O)c(-c2c(O)ccc(C)c2C)c1C.Cc1ccc(OP(n2cccc2)n2cccc2)c(-c2c(OP(n3cccc3)n3cccc3)ccc(C)c2C)c1C.ClP(n1cccc1)n1cccc1.
What is the InChIKey of chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol?
The InChIKey is GQBFVCGQNRWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2P2.C16H18O2.C8H8ClN2P/c1-25-13-15-29(37-39(33-17-5-6-18-33)34-19-7-8-20-34)31(27(25)3)32-28(4)26(2)14-16-30(32)38-40(35-21-9-10-22-35)36-23-11-12-24-36;1-9-5-7-13(17)15(11(9)3)16-12(4)10(2)6-8-14(16)18;9-12(10-5-1-2-6-10)11-7-3-4-8-11/h5-24H,1-4H3;5-8,17-18H,1-4H3;1-8H.
What are the key properties of chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol?
chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol has a molecular weight of 1007.49 g/mol, XLogP of 16.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-di(pyrrol-1-yl)phosphane;[2-[6-di(pyrrol-1-yl)phosphanyloxy-2,3-dimethylphenyl]-3,4-dimethylphenoxy]-di(pyrrol-1-yl)phosphane;2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenol is sourced from PubChem (CID 158331448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).