(9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene

C63H78O5P2 — CID 129111712

About (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene

(9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene (PubChem CID 129111712) has the molecular formula C63H78O5P2 and a molecular weight of 977.26 g/mol. Its IUPAC name is (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene.

Molecular Properties

• Compound Name: (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
• PubChem CID: 129111712
• Molecular Formula: C63H78O5P2
• Molecular Weight: 977.26 g/mol
• Exact Mass: 976.53
• IUPAC Name: (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
• SMILES: Cc1cc(C(C)(C)C)c2c(c1C)-c1c(C)c(C)cc(C(C)(C)C)c1O[P@@](Oc1ccccc1-c1ccccc1Op1oc3c(CC(C)(C)C)cc(C)c(C)c3c3c(C)c(C)cc(C(C)(C)C)c3o1)CC2
• InChI: InChI=1S/C63H78O5P2/c1-36-31-44(35-60(9,10)11)57-55(41(36)6)56-43(8)39(4)34-50(63(18,19)20)59(56)68-70(67-57)65-52-28-24-22-26-46(52)45-25-21-23-27-51(45)64-69-30-29-47-48(61(12,13)14)32-37(2)40(5)53(47)54-42(7)38(3)33-49(58(54)66-69)62(15,16)17/h21-28,31-34H,29-30,35H2,1-20H3/t69-,70?/m1/s1
• InChIKey: HHHJMEFGKYJOLW-OJJLSMEESA-N
• XLogP: 19.74
• TPSA: 53.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.26
LogP ≤ 5	19.74
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 (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene?

The IUPAC name of (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene (CID 129111712) is (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene.

What is the SMILES notation for (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene?

The canonical SMILES for (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene is Cc1cc(C(C)(C)C)c2c(c1C)-c1c(C)c(C)cc(C(C)(C)C)c1O[P@@](Oc1ccccc1-c1ccccc1Op1oc3c(CC(C)(C)C)cc(C)c(C)c3c3c(C)c(C)cc(C(C)(C)C)c3o1)CC2.

What is the InChIKey of (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene?

The InChIKey is HHHJMEFGKYJOLW-OJJLSMEESA-N. The full InChI is InChI=1S/C63H78O5P2/c1-36-31-44(35-60(9,10)11)57-55(41(36)6)56-43(8)39(4)34-50(63(18,19)20)59(56)68-70(67-57)65-52-28-24-22-26-46(52)45-25-21-23-27-51(45)64-69-30-29-47-48(61(12,13)14)32-37(2)40(5)53(47)54-42(7)38(3)33-49(58(54)66-69)62(15,16)17/h21-28,31-34H,29-30,35H2,1-20H3/t69-,70?/m1/s1.

What are the key properties of (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene?

(9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene has a molecular weight of 977.26 g/mol, XLogP of 19.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene is sourced from PubChem (CID 129111712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).