3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene

C46H22F4 — CID 58470895

IUPAC3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
SMILESFc1cc(F)cc(-c2c3cc4c(cc3c(-c3cc(F)cc(F)c3)c3c5cc6ccccc6c6cccc(c23)c65)c2cccc3cccc4c32)c1
InChIInChI=1S/C46H22F4/c47-27-14-25(15-28(48)19-27)42-38-21-36-33-10-3-7-23-8-4-11-34(41(23)33)37(36)22-39(38)43(26-16-29(49)20-30(50)17-26)46-40-18-24-6-1-2-9-31(24)32-12-5-13-35(44(32)40)45(42)46/h1-22H
InChIKeyQOAUXDNWUWNOGK-UHFFFAOYSA-N
MW650.67 g/mol
LogP13.68
Rot. Bonds2

About 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene

3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene (PubChem CID 58470895) has the molecular formula C46H22F4 and a molecular weight of 650.67 g/mol. Its IUPAC name is 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene.

Molecular Properties

Compound Name3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
PubChem CID58470895
Molecular FormulaC46H22F4
Molecular Weight650.67 g/mol
Exact Mass650.17
IUPAC Name3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
SMILESFc1cc(F)cc(-c2c3cc4c(cc3c(-c3cc(F)cc(F)c3)c3c5cc6ccccc6c6cccc(c23)c65)c2cccc3cccc4c32)c1
InChIInChI=1S/C46H22F4/c47-27-14-25(15-28(48)19-27)42-38-21-36-33-10-3-7-23-8-4-11-34(41(23)33)37(36)22-39(38)43(26-16-29(49)20-30(50)17-26)46-40-18-24-6-1-2-9-31(24)32-12-5-13-35(44(32)40)45(42)46/h1-22H
InChIKeyQOAUXDNWUWNOGK-UHFFFAOYSA-N
XLogP13.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene?
The IUPAC name of 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene (CID 58470895) is 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene.
What is the SMILES notation for 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene?
The canonical SMILES for 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene is Fc1cc(F)cc(-c2c3cc4c(cc3c(-c3cc(F)cc(F)c3)c3c5cc6ccccc6c6cccc(c23)c65)c2cccc3cccc4c32)c1.
What is the InChIKey of 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene?
The InChIKey is QOAUXDNWUWNOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22F4/c47-27-14-25(15-28(48)19-27)42-38-21-36-33-10-3-7-23-8-4-11-34(41(23)33)37(36)22-39(38)43(26-16-29(49)20-30(50)17-26)46-40-18-24-6-1-2-9-31(24)32-12-5-13-35(44(32)40)45(42)46/h1-22H.
What are the key properties of 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene?
3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene has a molecular weight of 650.67 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene is sourced from PubChem (CID 58470895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).