(47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol

C81H73N2O4P5S2 — CID 155119509

About (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol

(47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol (PubChem CID 155119509) has the molecular formula C81H73N2O4P5S2 and a molecular weight of 1357.49 g/mol. Its IUPAC name is (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol.

Molecular Properties

• Compound Name: (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol
• PubChem CID: 155119509
• Molecular Formula: C81H73N2O4P5S2
• Molecular Weight: 1357.49 g/mol
• Exact Mass: 1356.37
• IUPAC Name: (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc4ccc2n3-c2scc(c2O)-c2ccccc2OCCCCOc2ccccc2-c2csc(c2O)-n2c3ccc(-c5c(C)cc(P)cc5C)cc3c3cc(ccc32)[C@H](c2c(P)cc(C)cc2P)C4c2c(C)cc(C)cc2P)c(P)c1
• InChI: InChI=1S/C81H73N2O4P5S2/c1-42-28-45(4)73(68(89)30-42)50-19-23-63-57(37-50)58-38-51-20-24-64(58)83(63)81-79(85)61(41-94-81)55-15-9-11-17-67(55)87-27-13-12-26-86-66-16-10-8-14-54(66)60-40-93-80(78(60)84)82-62-22-18-49(72-47(6)34-53(88)35-48(72)7)36-56(62)59-39-52(21-25-65(59)82)76(77-70(91)32-44(3)33-71(77)92)75(51)74-46(5)29-43(2)31-69(74)90/h8-11,14-25,28-41,75-76,84-85H,12-13,26-27,88-92H2,1-7H3/t75?,76-/m0/s1
• InChIKey: JFHKHMDJCSUGPK-QCEWVAGFSA-N
• XLogP: 19.26
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1357.49
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol?

The IUPAC name of (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol (CID 155119509) is (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol.

What is the SMILES notation for (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol?

The canonical SMILES for (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol is Cc1cc(C)c(-c2ccc3c(c2)c2cc4ccc2n3-c2scc(c2O)-c2ccccc2OCCCCOc2ccccc2-c2csc(c2O)-n2c3ccc(-c5c(C)cc(P)cc5C)cc3c3cc(ccc32)[C@H](c2c(P)cc(C)cc2P)C4c2c(C)cc(C)cc2P)c(P)c1.

What is the InChIKey of (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol?

The InChIKey is JFHKHMDJCSUGPK-QCEWVAGFSA-N. The full InChI is InChI=1S/C81H73N2O4P5S2/c1-42-28-45(4)73(68(89)30-42)50-19-23-63-57(37-50)58-38-51-20-24-64(58)83(63)81-79(85)61(41-94-81)55-15-9-11-17-67(55)87-27-13-12-26-86-66-16-10-8-14-54(66)60-40-93-80(78(60)84)82-62-22-18-49(72-47(6)34-53(88)35-48(72)7)36-56(62)59-39-52(21-25-65(59)82)76(77-70(91)32-44(3)33-71(77)92)75(51)74-46(5)29-43(2)31-69(74)90/h8-11,14-25,28-41,75-76,84-85H,12-13,26-27,88-92H2,1-7H3/t75?,76-/m0/s1.

What are the key properties of (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol?

(47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol has a molecular weight of 1357.49 g/mol, XLogP of 19.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (47R)-4,48-bis(2,4-dimethyl-6-phosphanylphenyl)-39-(2,6-dimethyl-4-phosphanylphenyl)-47-[4-methyl-2,6-bis(phosphanyl)phenyl]-19,24-dioxa-10,33-dithia-8,35-diazaundecacyclo[47.3.1.19,12.131,34.142,46.02,7.08,52.013,18.025,30.035,43.036,41]hexapentaconta-1(52),2(7),3,5,9(56),11,13,15,17,25,27,29,31,34(55),36(41),37,39,42,44,46(54),49(53),50-docosaene-55,56-diol is sourced from PubChem (CID 155119509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).