[3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane

C42H31FNP — CID 134270823

IUPAC[3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane
SMILESC=P(c1ccccc1)(c1ccccc1)c1cccc(-c2c3ccc4cc(C)ccc4c3nc3c2ccc2cc(CF)ccc23)c1
InChIInChI=1S/C42H31FNP/c1-28-16-20-36-30(24-28)18-22-38-40(39-23-19-31-25-29(27-43)17-21-37(31)42(39)44-41(36)38)32-10-9-15-35(26-32)45(2,33-11-5-3-6-12-33)34-13-7-4-8-14-34/h3-26H,2,27H2,1H3
InChIKeyHHQPGPMNHSREIZ-UHFFFAOYSA-N
MW599.69 g/mol
LogP9.87
Rot. Bonds5

About [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane

[3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane (PubChem CID 134270823) has the molecular formula C42H31FNP and a molecular weight of 599.69 g/mol. Its IUPAC name is [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane.

Molecular Properties

Compound Name[3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane
PubChem CID134270823
Molecular FormulaC42H31FNP
Molecular Weight599.69 g/mol
Exact Mass599.22
IUPAC Name[3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane
SMILESC=P(c1ccccc1)(c1ccccc1)c1cccc(-c2c3ccc4cc(C)ccc4c3nc3c2ccc2cc(CF)ccc23)c1
InChIInChI=1S/C42H31FNP/c1-28-16-20-36-30(24-28)18-22-38-40(39-23-19-31-25-29(27-43)17-21-37(31)42(39)44-41(36)38)32-10-9-15-35(26-32)45(2,33-11-5-3-6-12-33)34-13-7-4-8-14-34/h3-26H,2,27H2,1H3
InChIKeyHHQPGPMNHSREIZ-UHFFFAOYSA-N
XLogP9.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane?
The IUPAC name of [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane (CID 134270823) is [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane.
What is the SMILES notation for [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane?
The canonical SMILES for [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane is C=P(c1ccccc1)(c1ccccc1)c1cccc(-c2c3ccc4cc(C)ccc4c3nc3c2ccc2cc(CF)ccc23)c1.
What is the InChIKey of [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane?
The InChIKey is HHQPGPMNHSREIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31FNP/c1-28-16-20-36-30(24-28)18-22-38-40(39-23-19-31-25-29(27-43)17-21-37(31)42(39)44-41(36)38)32-10-9-15-35(26-32)45(2,33-11-5-3-6-12-33)34-13-7-4-8-14-34/h3-26H,2,27H2,1H3.
What are the key properties of [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane?
[3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane has a molecular weight of 599.69 g/mol, XLogP of 9.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(fluoromethyl)-19-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-13-yl]phenyl]-methylidene-diphenyl-λ5-phosphane is sourced from PubChem (CID 134270823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).