[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane

C72H62N8O4P4 — CID 102577145

IUPAC[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c(OP(n3cccc3)n3cccc3)c(-c3c(OP(n4cccc4)n4cccc4)c(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)c3OP(n3cccc3)n3cccc3)c2OP(n2cccc2)n2cccc2)cc1
InChIInChI=1S/C72H62N8O4P4/c1-55-21-29-59(30-22-55)63-53-64(60-31-23-56(2)24-32-60)70(82-86(75-41-9-10-42-75)76-43-11-12-44-76)67(69(63)81-85(73-37-5-6-38-73)74-39-7-8-40-74)68-71(83-87(77-45-13-14-46-77)78-47-15-16-48-78)65(61-33-25-57(3)26-34-61)54-66(62-35-27-58(4)28-36-62)72(68)84-88(79-49-17-18-50-79)80-51-19-20-52-80/h5-54H,1-4H3
InChIKeyNTQOWHCQDWFBEN-UHFFFAOYSA-N
MW1227.24 g/mol
LogP20.48
Rot. Bonds21

About [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane

[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane (PubChem CID 102577145) has the molecular formula C72H62N8O4P4 and a molecular weight of 1227.24 g/mol. Its IUPAC name is [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane.

Molecular Properties

Compound Name[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane
PubChem CID102577145
Molecular FormulaC72H62N8O4P4
Molecular Weight1227.24 g/mol
Exact Mass1226.38
IUPAC Name[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c(OP(n3cccc3)n3cccc3)c(-c3c(OP(n4cccc4)n4cccc4)c(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)c3OP(n3cccc3)n3cccc3)c2OP(n2cccc2)n2cccc2)cc1
InChIInChI=1S/C72H62N8O4P4/c1-55-21-29-59(30-22-55)63-53-64(60-31-23-56(2)24-32-60)70(82-86(75-41-9-10-42-75)76-43-11-12-44-76)67(69(63)81-85(73-37-5-6-38-73)74-39-7-8-40-74)68-71(83-87(77-45-13-14-46-77)78-47-15-16-48-78)65(61-33-25-57(3)26-34-61)54-66(62-35-27-58(4)28-36-62)72(68)84-88(79-49-17-18-50-79)80-51-19-20-52-80/h5-54H,1-4H3
InChIKeyNTQOWHCQDWFBEN-UHFFFAOYSA-N
XLogP20.48
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.24
LogP ≤ 520.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane?
The IUPAC name of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane (CID 102577145) is [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane.
What is the SMILES notation for [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane?
The canonical SMILES for [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane is Cc1ccc(-c2cc(-c3ccc(C)cc3)c(OP(n3cccc3)n3cccc3)c(-c3c(OP(n4cccc4)n4cccc4)c(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)c3OP(n3cccc3)n3cccc3)c2OP(n2cccc2)n2cccc2)cc1.
What is the InChIKey of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane?
The InChIKey is NTQOWHCQDWFBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62N8O4P4/c1-55-21-29-59(30-22-55)63-53-64(60-31-23-56(2)24-32-60)70(82-86(75-41-9-10-42-75)76-43-11-12-44-76)67(69(63)81-85(73-37-5-6-38-73)74-39-7-8-40-74)68-71(83-87(77-45-13-14-46-77)78-47-15-16-48-78)65(61-33-25-57(3)26-34-61)54-66(62-35-27-58(4)28-36-62)72(68)84-88(79-49-17-18-50-79)80-51-19-20-52-80/h5-54H,1-4H3.
What are the key properties of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane?
[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane has a molecular weight of 1227.24 g/mol, XLogP of 20.48, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-methylphenyl)phenyl]-3-di(pyrrol-1-yl)phosphanyloxy-4,6-bis(4-methylphenyl)phenoxy]-di(pyrrol-1-yl)phosphane is sourced from PubChem (CID 102577145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).