10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide

C64H81O4P — CID 122227886

IUPAC10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
SMILESCC(C)c1cc(C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1-c1cc2c(c3c1OP(=O)(O)Oc1c(-c4c(C(C)C)cc(C56CC7CC(CC(C7)C5)C6)cc4C(C)C)cc4c(c1-3)CCCC4)CCCC2
InChIInChI=1S/C64H81O4P/c1-35(2)51-25-47(63-29-39-17-40(30-63)19-41(18-39)31-63)26-52(36(3)4)57(51)55-23-45-13-9-11-15-49(45)59-60-50-16-12-10-14-46(50)24-56(62(60)68-69(65,66)67-61(55)59)58-53(37(5)6)27-48(28-54(58)38(7)8)64-32-42-20-43(33-64)22-44(21-42)34-64/h23-28,35-44H,9-22,29-34H2,1-8H3,(H,65,66)
InChIKeyDKJIMCDJWBCZEH-UHFFFAOYSA-N
MW945.32 g/mol
LogP17.75
Rot. Bonds8

About 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide

10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide (PubChem CID 122227886) has the molecular formula C64H81O4P and a molecular weight of 945.32 g/mol. Its IUPAC name is 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide.

Molecular Properties

Compound Name10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
PubChem CID122227886
Molecular FormulaC64H81O4P
Molecular Weight945.32 g/mol
Exact Mass944.59
IUPAC Name10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
SMILESCC(C)c1cc(C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1-c1cc2c(c3c1OP(=O)(O)Oc1c(-c4c(C(C)C)cc(C56CC7CC(CC(C7)C5)C6)cc4C(C)C)cc4c(c1-3)CCCC4)CCCC2
InChIInChI=1S/C64H81O4P/c1-35(2)51-25-47(63-29-39-17-40(30-63)19-41(18-39)31-63)26-52(36(3)4)57(51)55-23-45-13-9-11-15-49(45)59-60-50-16-12-10-14-46(50)24-56(62(60)68-69(65,66)67-61(55)59)58-53(37(5)6)27-48(28-54(58)38(7)8)64-32-42-20-43(33-64)22-44(21-42)34-64/h23-28,35-44H,9-22,29-34H2,1-8H3,(H,65,66)
InChIKeyDKJIMCDJWBCZEH-UHFFFAOYSA-N
XLogP17.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.32
LogP ≤ 517.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide?
The IUPAC name of 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide (CID 122227886) is 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide.
What is the SMILES notation for 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide?
The canonical SMILES for 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide is CC(C)c1cc(C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1-c1cc2c(c3c1OP(=O)(O)Oc1c(-c4c(C(C)C)cc(C56CC7CC(CC(C7)C5)C6)cc4C(C)C)cc4c(c1-3)CCCC4)CCCC2.
What is the InChIKey of 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide?
The InChIKey is DKJIMCDJWBCZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H81O4P/c1-35(2)51-25-47(63-29-39-17-40(30-63)19-41(18-39)31-63)26-52(36(3)4)57(51)55-23-45-13-9-11-15-49(45)59-60-50-16-12-10-14-46(50)24-56(62(60)68-69(65,66)67-61(55)59)58-53(37(5)6)27-48(28-54(58)38(7)8)64-32-42-20-43(33-64)22-44(21-42)34-64/h23-28,35-44H,9-22,29-34H2,1-8H3,(H,65,66).
What are the key properties of 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide?
10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide has a molecular weight of 945.32 g/mol, XLogP of 17.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide is sourced from PubChem (CID 122227886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).