5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

C87H78O12 — CID 100981956

IUPAC5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCOc1cc2c(cc1OCc1cc(OCc3ccccc3)cc(OCc3ccccc3)c1)Cc1cc(OC)c(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc1Cc1cc(OC)c(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc1C2
InChIInChI=1S/C87H78O12/c1-88-82-43-70-40-74-47-86(98-59-68-36-78(93-54-63-26-14-6-15-27-63)50-79(37-68)94-55-64-28-16-7-17-29-64)84(90-3)45-72(74)42-75-48-87(99-60-69-38-80(95-56-65-30-18-8-19-31-65)51-81(39-69)96-57-66-32-20-9-21-33-66)83(89-2)44-71(75)41-73(70)46-85(82)97-58-67-34-76(91-52-61-22-10-4-11-23-61)49-77(35-67)92-53-62-24-12-5-13-25-62/h4-39,43-51H,40-42,52-60H2,1-3H3
InChIKeyAHKZNTODOYDQQR-UHFFFAOYSA-N
MW1315.57 g/mol
LogP19.01
Rot. Bonds30

About 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (PubChem CID 100981956) has the molecular formula C87H78O12 and a molecular weight of 1315.57 g/mol. Its IUPAC name is 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
PubChem CID100981956
Molecular FormulaC87H78O12
Molecular Weight1315.57 g/mol
Exact Mass1314.55
IUPAC Name5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCOc1cc2c(cc1OCc1cc(OCc3ccccc3)cc(OCc3ccccc3)c1)Cc1cc(OC)c(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc1Cc1cc(OC)c(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc1C2
InChIInChI=1S/C87H78O12/c1-88-82-43-70-40-74-47-86(98-59-68-36-78(93-54-63-26-14-6-15-27-63)50-79(37-68)94-55-64-28-16-7-17-29-64)84(90-3)45-72(74)42-75-48-87(99-60-69-38-80(95-56-65-30-18-8-19-31-65)51-81(39-69)96-57-66-32-20-9-21-33-66)83(89-2)44-71(75)41-73(70)46-85(82)97-58-67-34-76(91-52-61-22-10-4-11-23-61)49-77(35-67)92-53-62-24-12-5-13-25-62/h4-39,43-51H,40-42,52-60H2,1-3H3
InChIKeyAHKZNTODOYDQQR-UHFFFAOYSA-N
XLogP19.01
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.57
LogP ≤ 519.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene with MolForge

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Related Compounds

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CID 71610242
5-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
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Frequently Asked Questions

What is the IUPAC name of 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The IUPAC name of 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (CID 100981956) is 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.
What is the SMILES notation for 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The canonical SMILES for 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is COc1cc2c(cc1OCc1cc(OCc3ccccc3)cc(OCc3ccccc3)c1)Cc1cc(OC)c(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc1Cc1cc(OC)c(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc1C2.
What is the InChIKey of 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The InChIKey is AHKZNTODOYDQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H78O12/c1-88-82-43-70-40-74-47-86(98-59-68-36-78(93-54-63-26-14-6-15-27-63)50-79(37-68)94-55-64-28-16-7-17-29-64)84(90-3)45-72(74)42-75-48-87(99-60-69-38-80(95-56-65-30-18-8-19-31-65)51-81(39-69)96-57-66-32-20-9-21-33-66)83(89-2)44-71(75)41-73(70)46-85(82)97-58-67-34-76(91-52-61-22-10-4-11-23-61)49-77(35-67)92-53-62-24-12-5-13-25-62/h4-39,43-51H,40-42,52-60H2,1-3H3.
What are the key properties of 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene has a molecular weight of 1315.57 g/mol, XLogP of 19.01, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is sourced from PubChem (CID 100981956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).