3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal

C42H40F2N6O4S2 — CID 171076307

About 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal

3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal (PubChem CID 171076307) has the molecular formula C42H40F2N6O4S2 and a molecular weight of 794.95 g/mol. Its IUPAC name is 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal.

Molecular Properties

• Compound Name: 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal
• PubChem CID: 171076307
• Molecular Formula: C42H40F2N6O4S2
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.25
• IUPAC Name: 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal
• SMILES: Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c1CC1CC=NN1CCSCCC2(C)c1cccc(CCC=O)c1
• InChI: InChI=1S/C42H40F2N6O4S2/c1-42(29-10-6-8-28(24-29)9-7-21-51)17-22-55-23-20-49-30(15-18-45-49)25-34-33-16-19-50(56(52,53)32-11-4-3-5-12-32)38(33)27-37(44)39(34)54-31-13-14-36(43)35(26-31)40-46-41(42)47-48(40)2/h3-6,8,10-14,16,18-19,21,24,26-27,30H,7,9,15,17,20,22-23,25H2,1-2H3
• InChIKey: SZNRBHXOZKDNPJ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 111.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal?

The IUPAC name of 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal (CID 171076307) is 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal.

What is the SMILES notation for 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal?

The canonical SMILES for 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal is Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c1CC1CC=NN1CCSCCC2(C)c1cccc(CCC=O)c1.

What is the InChIKey of 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal?

The InChIKey is SZNRBHXOZKDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N6O4S2/c1-42(29-10-6-8-28(24-29)9-7-21-51)17-22-55-23-20-49-30(15-18-45-49)25-34-33-16-19-50(56(52,53)32-11-4-3-5-12-32)38(33)27-37(44)39(34)54-31-13-14-36(43)35(26-31)40-46-41(42)47-48(40)2/h3-6,8,10-14,16,18-19,21,24,26-27,30H,7,9,15,17,20,22-23,25H2,1-2H3.

What are the key properties of 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal?

3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal has a molecular weight of 794.95 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[22-(benzenesulfonyl)-25,31-difluoro-3,6-dimethyl-27-oxa-9-thia-3,4,12,13,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,13,18,20,23,25,28(32),29-decaen-6-yl]phenyl]propanal is sourced from PubChem (CID 171076307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).