9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene

C33H24F2N2+2 — CID 162452357

IUPAC9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
SMILESCC1(C)c2c[n+](-c3ccc(F)cc3)c3ccccc3c2-c2ccc3c[n+](-c4ccc(F)cc4)ccc3c21
InChIInChI=1S/C33H24F2N2/c1-33(2)29-20-37(25-14-10-23(35)11-15-25)30-6-4-3-5-27(30)31(29)28-16-7-21-19-36(18-17-26(21)32(28)33)24-12-8-22(34)9-13-24/h3-20H,1-2H3/q+2
InChIKeyPYAWWTSALOQQAH-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.13
Rot. Bonds2

About 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene

9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene (PubChem CID 162452357) has the molecular formula C33H24F2N2+2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene.

Molecular Properties

Compound Name9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
PubChem CID162452357
Molecular FormulaC33H24F2N2+2
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
SMILESCC1(C)c2c[n+](-c3ccc(F)cc3)c3ccccc3c2-c2ccc3c[n+](-c4ccc(F)cc4)ccc3c21
InChIInChI=1S/C33H24F2N2/c1-33(2)29-20-37(25-14-10-23(35)11-15-25)30-6-4-3-5-27(30)31(29)28-16-7-21-19-36(18-17-26(21)32(28)33)24-12-8-22(34)9-13-24/h3-20H,1-2H3/q+2
InChIKeyPYAWWTSALOQQAH-UHFFFAOYSA-N
XLogP7.13
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?
The IUPAC name of 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene (CID 162452357) is 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene.
What is the SMILES notation for 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?
The canonical SMILES for 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene is CC1(C)c2c[n+](-c3ccc(F)cc3)c3ccccc3c2-c2ccc3c[n+](-c4ccc(F)cc4)ccc3c21.
What is the InChIKey of 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?
The InChIKey is PYAWWTSALOQQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N2/c1-33(2)29-20-37(25-14-10-23(35)11-15-25)30-6-4-3-5-27(30)31(29)28-16-7-21-19-36(18-17-26(21)32(28)33)24-12-8-22(34)9-13-24/h3-20H,1-2H3/q+2.
What are the key properties of 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?
9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene has a molecular weight of 486.57 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,17-bis(4-fluorophenyl)-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene is sourced from PubChem (CID 162452357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).