(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide

C34H35F3N4O2S2 — CID 171076049

IUPAC(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide
SMILESCn1nc2nc1-c1cc(ccc1F)Sc1c(F)c(F)c3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1ccccc1
InChIInChI=1S/C34H35F3N4O2S2/c1-33(2)15-8-16-34(3,21-9-6-5-7-10-21)32-39-31(41(4)40-32)25-19-22(11-12-26(25)35)44-30-24(14-18-45(42,43)20-33)23-13-17-38-29(23)27(36)28(30)37/h5-7,9-13,17,19,38H,8,14-16,18,20H2,1-4H3/t34-/m1/s1
InChIKeyQWTWPIJOJQXVIR-UUWRZZSWSA-N
MW652.81 g/mol
LogP8.01
Rot. Bonds1

About (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide

(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide (PubChem CID 171076049) has the molecular formula C34H35F3N4O2S2 and a molecular weight of 652.81 g/mol. Its IUPAC name is (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide.

Molecular Properties

Compound Name(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide
PubChem CID171076049
Molecular FormulaC34H35F3N4O2S2
Molecular Weight652.81 g/mol
Exact Mass652.22
IUPAC Name(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide
SMILESCn1nc2nc1-c1cc(ccc1F)Sc1c(F)c(F)c3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1ccccc1
InChIInChI=1S/C34H35F3N4O2S2/c1-33(2)15-8-16-34(3,21-9-6-5-7-10-21)32-39-31(41(4)40-32)25-19-22(11-12-26(25)35)44-30-24(14-18-45(42,43)20-33)23-13-17-38-29(23)27(36)28(30)37/h5-7,9-13,17,19,38H,8,14-16,18,20H2,1-4H3/t34-/m1/s1
InChIKeyQWTWPIJOJQXVIR-UUWRZZSWSA-N
XLogP8.01
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.81
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide?
The IUPAC name of (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide (CID 171076049) is (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide.
What is the SMILES notation for (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide?
The canonical SMILES for (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide is Cn1nc2nc1-c1cc(ccc1F)Sc1c(F)c(F)c3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1ccccc1.
What is the InChIKey of (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide?
The InChIKey is QWTWPIJOJQXVIR-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H35F3N4O2S2/c1-33(2)15-8-16-34(3,21-9-6-5-7-10-21)32-39-31(41(4)40-32)25-19-22(11-12-26(25)35)44-30-24(14-18-45(42,43)20-33)23-13-17-38-29(23)27(36)28(30)37/h5-7,9-13,17,19,38H,8,14-16,18,20H2,1-4H3/t34-/m1/s1.
What are the key properties of (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide?
(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide has a molecular weight of 652.81 g/mol, XLogP of 8.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-6-phenyl-12λ6,24-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-dioxide is sourced from PubChem (CID 171076049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).