[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane

C69H51F4N7O4P4 — CID 176849355

IUPAC[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)c(OP(n3cccc3)n3cccc3)c(-c3c(OP(n4cccc4)n4cccc4)c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)c3OP(n3cccc3)n3cccc3)c2OP(C2C=CC=C2)n2cccc2)cc1
InChIInChI=1S/C69H51F4N7O4P4/c70-55-27-19-51(20-28-55)60-49-61(52-21-29-56(71)30-22-52)67(82-86(75-37-5-6-38-75)76-39-7-8-40-76)64(66(60)81-85(59-17-1-2-18-59)74-35-3-4-36-74)65-68(83-87(77-41-9-10-42-77)78-43-11-12-44-78)62(53-23-31-57(72)32-24-53)50-63(54-25-33-58(73)34-26-54)69(65)84-88(79-45-13-14-46-79)80-47-15-16-48-80/h1-50,59H
InChIKeyLZZMWXJFCGEJJQ-UHFFFAOYSA-N
MW1242.10 g/mol
LogP20.03
Rot. Bonds21

About [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane

[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane (PubChem CID 176849355) has the molecular formula C69H51F4N7O4P4 and a molecular weight of 1242.10 g/mol. Its IUPAC name is [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane.

Molecular Properties

Compound Name[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane
PubChem CID176849355
Molecular FormulaC69H51F4N7O4P4
Molecular Weight1242.10 g/mol
Exact Mass1241.29
IUPAC Name[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)c(OP(n3cccc3)n3cccc3)c(-c3c(OP(n4cccc4)n4cccc4)c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)c3OP(n3cccc3)n3cccc3)c2OP(C2C=CC=C2)n2cccc2)cc1
InChIInChI=1S/C69H51F4N7O4P4/c70-55-27-19-51(20-28-55)60-49-61(52-21-29-56(71)30-22-52)67(82-86(75-37-5-6-38-75)76-39-7-8-40-76)64(66(60)81-85(59-17-1-2-18-59)74-35-3-4-36-74)65-68(83-87(77-41-9-10-42-77)78-43-11-12-44-78)62(53-23-31-57(72)32-24-53)50-63(54-25-33-58(73)34-26-54)69(65)84-88(79-45-13-14-46-79)80-47-15-16-48-80/h1-50,59H
InChIKeyLZZMWXJFCGEJJQ-UHFFFAOYSA-N
XLogP20.03
TPSA71.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.10
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane?
The IUPAC name of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane (CID 176849355) is [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)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-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane?
The canonical SMILES for [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane is Fc1ccc(-c2cc(-c3ccc(F)cc3)c(OP(n3cccc3)n3cccc3)c(-c3c(OP(n4cccc4)n4cccc4)c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)c3OP(n3cccc3)n3cccc3)c2OP(C2C=CC=C2)n2cccc2)cc1.
What is the InChIKey of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane?
The InChIKey is LZZMWXJFCGEJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H51F4N7O4P4/c70-55-27-19-51(20-28-55)60-49-61(52-21-29-56(71)30-22-52)67(82-86(75-37-5-6-38-75)76-39-7-8-40-76)64(66(60)81-85(59-17-1-2-18-59)74-35-3-4-36-74)65-68(83-87(77-41-9-10-42-77)78-43-11-12-44-78)62(53-23-31-57(72)32-24-53)50-63(54-25-33-58(73)34-26-54)69(65)84-88(79-45-13-14-46-79)80-47-15-16-48-80/h1-50,59H.
What are the key properties of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane?
[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]-3,5-bis(4-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane has a molecular weight of 1242.10 g/mol, XLogP of 20.03, 21 rotatable bonds, 0 hydrogen bond donors, and 11 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-fluorophenyl)phenyl]-3-[cyclopenta-2,4-dien-1-yl(pyrrol-1-yl)phosphanyl]oxy-4,6-bis(4-fluorophenyl)phenoxy]-di(pyrrol-1-yl)phosphane is sourced from PubChem (CID 176849355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).