5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

C72H48O6 — CID 102312197

IUPAC5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCOc1cc2c(cc1Oc1ccc3ccc4cccc5ccc1c3c45)Cc1cc(OC)c(Oc3ccc4ccc5cccc6ccc3c4c56)cc1Cc1cc(OC)c(Oc3ccc4ccc5cccc6ccc3c4c56)cc1C2
InChIInChI=1S/C72H48O6/c1-73-61-34-49-31-53-38-65(77-59-29-23-47-17-14-41-8-5-11-44-20-26-56(59)71(47)68(41)44)63(75-3)36-51(53)33-54-39-66(78-60-30-24-48-18-15-42-9-6-12-45-21-27-57(60)72(48)69(42)45)62(74-2)35-50(54)32-52(49)37-64(61)76-58-28-22-46-16-13-40-7-4-10-43-19-25-55(58)70(46)67(40)43/h4-30,34-39H,31-33H2,1-3H3
InChIKeyFBLYKCOGQGOQTL-UHFFFAOYSA-N
MW1009.17 g/mol
LogP18.87
Rot. Bonds9

About 5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (PubChem CID 102312197) has the molecular formula C72H48O6 and a molecular weight of 1009.17 g/mol. Its IUPAC name is 5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[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-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
PubChem CID102312197
Molecular FormulaC72H48O6
Molecular Weight1009.17 g/mol
Exact Mass1008.35
IUPAC Name5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCOc1cc2c(cc1Oc1ccc3ccc4cccc5ccc1c3c45)Cc1cc(OC)c(Oc3ccc4ccc5cccc6ccc3c4c56)cc1Cc1cc(OC)c(Oc3ccc4ccc5cccc6ccc3c4c56)cc1C2
InChIInChI=1S/C72H48O6/c1-73-61-34-49-31-53-38-65(77-59-29-23-47-17-14-41-8-5-11-44-20-26-56(59)71(47)68(41)44)63(75-3)36-51(53)33-54-39-66(78-60-30-24-48-18-15-42-9-6-12-45-21-27-57(60)72(48)69(42)45)62(74-2)35-50(54)32-52(49)37-64(61)76-58-28-22-46-16-13-40-7-4-10-43-19-25-55(58)70(46)67(40)43/h4-30,34-39H,31-33H2,1-3H3
InChIKeyFBLYKCOGQGOQTL-UHFFFAOYSA-N
XLogP18.87
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.17
LogP ≤ 518.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[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-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (CID 102312197) is 5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[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-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[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-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is COc1cc2c(cc1Oc1ccc3ccc4cccc5ccc1c3c45)Cc1cc(OC)c(Oc3ccc4ccc5cccc6ccc3c4c56)cc1Cc1cc(OC)c(Oc3ccc4ccc5cccc6ccc3c4c56)cc1C2.
What is the InChIKey of 5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The InChIKey is FBLYKCOGQGOQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48O6/c1-73-61-34-49-31-53-38-65(77-59-29-23-47-17-14-41-8-5-11-44-20-26-56(59)71(47)68(41)44)63(75-3)36-51(53)33-54-39-66(78-60-30-24-48-18-15-42-9-6-12-45-21-27-57(60)72(48)69(42)45)62(74-2)35-50(54)32-52(49)37-64(61)76-58-28-22-46-16-13-40-7-4-10-43-19-25-55(58)70(46)67(40)43/h4-30,34-39H,31-33H2,1-3H3.
What are the key properties of 5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene has a molecular weight of 1009.17 g/mol, XLogP of 18.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is sourced from PubChem (CID 102312197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).