12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

C32H18F2N2 — CID 59147808

IUPAC12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
SMILESFc1ccccc1-n1c2ccc3cccc4c3c2-c2c3c(cccc31)ccc2n4-c1ccccc1F
InChIInChI=1S/C32H18F2N2/c33-21-9-1-3-11-23(21)35-25-13-5-7-19-16-18-28-32(29(19)25)31-27(35)17-15-20-8-6-14-26(30(20)31)36(28)24-12-4-2-10-22(24)34/h1-18H
InChIKeyUZSJJIHFWBESFE-UHFFFAOYSA-N
MW468.51 g/mol
LogP8.70
Rot. Bonds2

About 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (PubChem CID 59147808) has the molecular formula C32H18F2N2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
PubChem CID59147808
Molecular FormulaC32H18F2N2
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
SMILESFc1ccccc1-n1c2ccc3cccc4c3c2-c2c3c(cccc31)ccc2n4-c1ccccc1F
InChIInChI=1S/C32H18F2N2/c33-21-9-1-3-11-23(21)35-25-13-5-7-19-16-18-28-32(29(19)25)31-27(35)17-15-20-8-6-14-26(30(20)31)36(28)24-12-4-2-10-22(24)34/h1-18H
InChIKeyUZSJJIHFWBESFE-UHFFFAOYSA-N
XLogP8.70
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The IUPAC name of 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (CID 59147808) is 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.
What is the SMILES notation for 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The canonical SMILES for 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is Fc1ccccc1-n1c2ccc3cccc4c3c2-c2c3c(cccc31)ccc2n4-c1ccccc1F.
What is the InChIKey of 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The InChIKey is UZSJJIHFWBESFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F2N2/c33-21-9-1-3-11-23(21)35-25-13-5-7-19-16-18-28-32(29(19)25)31-27(35)17-15-20-8-6-14-26(30(20)31)36(28)24-12-4-2-10-22(24)34/h1-18H.
What are the key properties of 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene has a molecular weight of 468.51 g/mol, XLogP of 8.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,22-bis(2-fluorophenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is sourced from PubChem (CID 59147808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).