8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene

C40H44NO3PS — CID 134317425

About 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene

8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene (PubChem CID 134317425) has the molecular formula C40H44NO3PS and a molecular weight of 649.84 g/mol. Its IUPAC name is 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene.

Molecular Properties

• Compound Name: 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene
• PubChem CID: 134317425
• Molecular Formula: C40H44NO3PS
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.28
• IUPAC Name: 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)c3c4c1N2c1ccc(C(C)(C)C)c2c1P4(=S)c1c(cc(C(C)(C)C)cc1O3)O2
• InChI: InChI=1S/C40H44NO3PS/c1-37(2,3)21-13-15-25-27(17-21)42-28-20-24(40(10,11)12)33-36-31(28)41(25)26-16-14-23(39(7,8)9)32-34(26)45(36,46)35-29(43-32)18-22(38(4,5)6)19-30(35)44-33/h13-20H,1-12H3
• InChIKey: KNJFDNUYKCPDHD-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 30.93 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene?

The IUPAC name of 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene (CID 134317425) is 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene.

What is the SMILES notation for 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene?

The canonical SMILES for 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene is CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)c3c4c1N2c1ccc(C(C)(C)C)c2c1P4(=S)c1c(cc(C(C)(C)C)cc1O3)O2.

What is the InChIKey of 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene?

The InChIKey is KNJFDNUYKCPDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44NO3PS/c1-37(2,3)21-13-15-25-27(17-21)42-28-20-24(40(10,11)12)33-36-31(28)41(25)26-16-14-23(39(7,8)9)32-34(26)45(36,46)35-29(43-32)18-22(38(4,5)6)19-30(35)44-33/h13-20H,1-12H3.

What are the key properties of 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene?

8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene has a molecular weight of 649.84 g/mol, XLogP of 10.73, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14,19,24-tetratert-butyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene is sourced from PubChem (CID 134317425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).