5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C36H29F2N — CID 70893073

IUPAC5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccc(-c4ccc(F)cc4)cc3C(C)(C)c3cc(-c4ccc(F)cc4)cc1c32
InChIInChI=1S/C36H29F2N/c1-35(2)28-7-5-6-8-32(28)39-33-18-13-24(22-9-14-26(37)15-10-22)19-29(33)36(3,4)31-21-25(20-30(35)34(31)39)23-11-16-27(38)17-12-23/h5-21H,1-4H3
InChIKeyIBEMOOBMTOXXTD-UHFFFAOYSA-N
MW513.63 g/mol
LogP10.05
Rot. Bonds2

About 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 70893073) has the molecular formula C36H29F2N and a molecular weight of 513.63 g/mol. Its IUPAC name is 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID70893073
Molecular FormulaC36H29F2N
Molecular Weight513.63 g/mol
Exact Mass513.23
IUPAC Name5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccc(-c4ccc(F)cc4)cc3C(C)(C)c3cc(-c4ccc(F)cc4)cc1c32
InChIInChI=1S/C36H29F2N/c1-35(2)28-7-5-6-8-32(28)39-33-18-13-24(22-9-14-26(37)15-10-22)19-29(33)36(3,4)31-21-25(20-30(35)34(31)39)23-11-16-27(38)17-12-23/h5-21H,1-4H3
InChIKeyIBEMOOBMTOXXTD-UHFFFAOYSA-N
XLogP10.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 70893073) is 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2N2c3ccc(-c4ccc(F)cc4)cc3C(C)(C)c3cc(-c4ccc(F)cc4)cc1c32.
What is the InChIKey of 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is IBEMOOBMTOXXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F2N/c1-35(2)28-7-5-6-8-32(28)39-33-18-13-24(22-9-14-26(37)15-10-22)19-29(33)36(3,4)31-21-25(20-30(35)34(31)39)23-11-16-27(38)17-12-23/h5-21H,1-4H3.
What are the key properties of 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 513.63 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(4-fluorophenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 70893073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).