(6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide

C34H36F2N4O3S2 — CID 171076073

IUPAC(6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide
SMILESCn1nc2nc1-c1cc(ccc1F)S(=O)c1c(F)cc3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1ccccc1
InChIInChI=1S/C34H36F2N4O3S2/c1-33(2)15-8-16-34(3,22-9-6-5-7-10-22)32-38-31(40(4)39-32)26-19-23(11-12-27(26)35)44(41)30-25(14-18-45(42,43)21-33)24-13-17-37-29(24)20-28(30)36/h5-7,9-13,17,19-20,37H,8,14-16,18,21H2,1-4H3/t34-,44?/m1/s1
InChIKeyFOTUJTGRVNQVHX-RDBYUOFBSA-N
MW650.82 g/mol
LogP6.88
Rot. Bonds1

About (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide

(6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide (PubChem CID 171076073) has the molecular formula C34H36F2N4O3S2 and a molecular weight of 650.82 g/mol. Its IUPAC name is (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide.

Molecular Properties

Compound Name(6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide
PubChem CID171076073
Molecular FormulaC34H36F2N4O3S2
Molecular Weight650.82 g/mol
Exact Mass650.22
IUPAC Name(6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide
SMILESCn1nc2nc1-c1cc(ccc1F)S(=O)c1c(F)cc3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1ccccc1
InChIInChI=1S/C34H36F2N4O3S2/c1-33(2)15-8-16-34(3,22-9-6-5-7-10-22)32-38-31(40(4)39-32)26-19-23(11-12-27(26)35)44(41)30-25(14-18-45(42,43)21-33)24-13-17-37-29(24)20-28(30)36/h5-7,9-13,17,19-20,37H,8,14-16,18,21H2,1-4H3/t34-,44?/m1/s1
InChIKeyFOTUJTGRVNQVHX-RDBYUOFBSA-N
XLogP6.88
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide?
The IUPAC name of (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide (CID 171076073) is (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide.
What is the SMILES notation for (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide?
The canonical SMILES for (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide is Cn1nc2nc1-c1cc(ccc1F)S(=O)c1c(F)cc3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1ccccc1.
What is the InChIKey of (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide?
The InChIKey is FOTUJTGRVNQVHX-RDBYUOFBSA-N. The full InChI is InChI=1S/C34H36F2N4O3S2/c1-33(2)15-8-16-34(3,22-9-6-5-7-10-22)32-38-31(40(4)39-32)26-19-23(11-12-27(26)35)44(41)30-25(14-18-45(42,43)21-33)24-13-17-37-29(24)20-28(30)36/h5-7,9-13,17,19-20,37H,8,14-16,18,21H2,1-4H3/t34-,44?/m1/s1.
What are the key properties of (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide?
(6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide has a molecular weight of 650.82 g/mol, XLogP of 6.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-22,28-difluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24λ4-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaene 12,12,24-trioxide is sourced from PubChem (CID 171076073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).