12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine

C49H31F6N3OS2 — CID 20778261

IUPAC12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine
SMILESCC12Sc3cc(Nc4ccccc4-c4ccccc4)ccc3C1=C1C(=C3c4ccc(-c5nnc(-c6ccc(-c7ccccc7)cc6)o5)cc4SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C49H31F6N3OS2/c1-45-39(34-23-21-31(25-37(34)60-45)44-58-57-43(59-44)30-19-17-28(18-20-30)27-11-5-3-6-12-27)41-42(48(52,53)49(54,55)47(41,50)51)40-35-24-22-32(26-38(35)61-46(40,45)2)56-36-16-10-9-15-33(36)29-13-7-4-8-14-29/h3-26,56H,1-2H3
InChIKeyNJEWNSDAUNBXAJ-UHFFFAOYSA-N
MW855.93 g/mol
LogP14.35
Rot. Bonds6

About 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine

12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine (PubChem CID 20778261) has the molecular formula C49H31F6N3OS2 and a molecular weight of 855.93 g/mol. Its IUPAC name is 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine.

Molecular Properties

Compound Name12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine
PubChem CID20778261
Molecular FormulaC49H31F6N3OS2
Molecular Weight855.93 g/mol
Exact Mass855.18
IUPAC Name12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine
SMILESCC12Sc3cc(Nc4ccccc4-c4ccccc4)ccc3C1=C1C(=C3c4ccc(-c5nnc(-c6ccc(-c7ccccc7)cc6)o5)cc4SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C49H31F6N3OS2/c1-45-39(34-23-21-31(25-37(34)60-45)44-58-57-43(59-44)30-19-17-28(18-20-30)27-11-5-3-6-12-27)41-42(48(52,53)49(54,55)47(41,50)51)40-35-24-22-32(26-38(35)61-46(40,45)2)56-36-16-10-9-15-33(36)29-13-7-4-8-14-29/h3-26,56H,1-2H3
InChIKeyNJEWNSDAUNBXAJ-UHFFFAOYSA-N
XLogP14.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.93
LogP ≤ 514.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine?
The IUPAC name of 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine (CID 20778261) is 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine.
What is the SMILES notation for 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine?
The canonical SMILES for 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine is CC12Sc3cc(Nc4ccccc4-c4ccccc4)ccc3C1=C1C(=C3c4ccc(-c5nnc(-c6ccc(-c7ccccc7)cc6)o5)cc4SC32C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine?
The InChIKey is NJEWNSDAUNBXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F6N3OS2/c1-45-39(34-23-21-31(25-37(34)60-45)44-58-57-43(59-44)30-19-17-28(18-20-30)27-11-5-3-6-12-27)41-42(48(52,53)49(54,55)47(41,50)51)40-35-24-22-32(26-38(35)61-46(40,45)2)56-36-16-10-9-15-33(36)29-13-7-4-8-14-29/h3-26,56H,1-2H3.
What are the key properties of 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine?
12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine has a molecular weight of 855.93 g/mol, XLogP of 14.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,14,14-hexafluoro-1,2-dimethyl-N-(2-phenylphenyl)-20-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-amine is sourced from PubChem (CID 20778261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).