19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate

C62H60N5O5P — CID 156599635

IUPAC19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate
SMILESCOC(=O)c1cc(-c2ccccc2)cc(-n2cc(CP(=O)(c3ccccc3)c3ccccc3)nn2)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C33H36N2O2.C29H24N3O3P/c1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1;1-35-29(33)24-17-23(22-11-5-2-6-12-22)18-26(19-24)32-20-25(30-31-32)21-36(34,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h8-9,12-23H,1-7,10-11,24-25H2;2-20H,21H2,1H3
InChIKeyDGRCOSOSUHTPHS-UHFFFAOYSA-N
MW986.17 g/mol
LogP13.33
Rot. Bonds7

About 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate

19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate (PubChem CID 156599635) has the molecular formula C62H60N5O5P and a molecular weight of 986.17 g/mol. Its IUPAC name is 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate.

Molecular Properties

Compound Name19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate
PubChem CID156599635
Molecular FormulaC62H60N5O5P
Molecular Weight986.17 g/mol
Exact Mass985.43
IUPAC Name19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate
SMILESCOC(=O)c1cc(-c2ccccc2)cc(-n2cc(CP(=O)(c3ccccc3)c3ccccc3)nn2)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C33H36N2O2.C29H24N3O3P/c1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1;1-35-29(33)24-17-23(22-11-5-2-6-12-22)18-26(19-24)32-20-25(30-31-32)21-36(34,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h8-9,12-23H,1-7,10-11,24-25H2;2-20H,21H2,1H3
InChIKeyDGRCOSOSUHTPHS-UHFFFAOYSA-N
XLogP13.33
TPSA118.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.17
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate?
The IUPAC name of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate (CID 156599635) is 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate.
What is the SMILES notation for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate?
The canonical SMILES for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate is COC(=O)c1cc(-c2ccccc2)cc(-n2cc(CP(=O)(c3ccccc3)c3ccccc3)nn2)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2.
What is the InChIKey of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate?
The InChIKey is DGRCOSOSUHTPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2.C29H24N3O3P/c1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1;1-35-29(33)24-17-23(22-11-5-2-6-12-22)18-26(19-24)32-20-25(30-31-32)21-36(34,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h8-9,12-23H,1-7,10-11,24-25H2;2-20H,21H2,1H3.
What are the key properties of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate?
19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate has a molecular weight of 986.17 g/mol, XLogP of 13.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methyl 3-[4-(diphenylphosphorylmethyl)triazol-1-yl]-5-phenylbenzoate is sourced from PubChem (CID 156599635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).