8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide

C41H28NO3P — CID 134317500

About 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide

8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide (PubChem CID 134317500) has the molecular formula C41H28NO3P and a molecular weight of 613.65 g/mol. Its IUPAC name is 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide.

Molecular Properties

• Compound Name: 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide
• PubChem CID: 134317500
• Molecular Formula: C41H28NO3P
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.18
• IUPAC Name: 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide
• SMILES: CC(C)(C)c1ccc2c(c1)Cc1c3c4c(c5ccccc15)Oc1c5c(cc6ccccc16)Oc1c(c(cc6ccccc16)N23)P54=O
• InChI: InChI=1S/C41H28NO3P/c1-41(2,3)25-16-17-31-24(18-25)19-30-28-14-8-9-15-29(28)37-40-34(30)42(31)32-20-22-10-4-6-12-26(22)35-38(32)46(40,43)39-33(44-35)21-23-11-5-7-13-27(23)36(39)45-37/h4-18,20-21H,19H2,1-3H3
• InChIKey: RFMZVQATCVPQQT-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide?

The IUPAC name of 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide (CID 134317500) is 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide.

What is the SMILES notation for 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide?

The canonical SMILES for 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide is CC(C)(C)c1ccc2c(c1)Cc1c3c4c(c5ccccc15)Oc1c5c(cc6ccccc16)Oc1c(c(cc6ccccc16)N23)P54=O.

What is the InChIKey of 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide?

The InChIKey is RFMZVQATCVPQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28NO3P/c1-41(2,3)25-16-17-31-24(18-25)19-30-28-14-8-9-15-29(28)37-40-34(30)42(31)32-20-22-10-4-6-12-26(22)35-38(32)46(40,43)39-33(44-35)21-23-11-5-7-13-27(23)36(39)45-37/h4-18,20-21H,19H2,1-3H3.

What are the key properties of 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide?

8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide has a molecular weight of 613.65 g/mol, XLogP of 9.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide is sourced from PubChem (CID 134317500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).