4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene

C60H54N6O12 — CID 101071642

IUPAC4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
SMILESCOc1ccc(-c2nc3c4nc(-c5ccc(OC)c(OC)c5)c(-c5ccc(OC)c(OC)c5)nc4c4nc(-c5ccc(OC)c(OC)c5)c(-c5ccc(OC)c(OC)c5)nc4c3nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C60H54N6O12/c1-67-37-19-13-31(25-43(37)73-7)49-50(32-14-20-38(68-2)44(26-32)74-8)62-56-55(61-49)57-59(65-52(34-16-22-40(70-4)46(28-34)76-10)51(63-57)33-15-21-39(69-3)45(27-33)75-9)60-58(56)64-53(35-17-23-41(71-5)47(29-35)77-11)54(66-60)36-18-24-42(72-6)48(30-36)78-12/h13-30H,1-12H3
InChIKeySHKSYHKZWONNHG-UHFFFAOYSA-N
MW1051.12 g/mol
LogP11.62
Rot. Bonds18

About 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene

4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene (PubChem CID 101071642) has the molecular formula C60H54N6O12 and a molecular weight of 1051.12 g/mol. Its IUPAC name is 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene.

Molecular Properties

Compound Name4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
PubChem CID101071642
Molecular FormulaC60H54N6O12
Molecular Weight1051.12 g/mol
Exact Mass1050.38
IUPAC Name4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
SMILESCOc1ccc(-c2nc3c4nc(-c5ccc(OC)c(OC)c5)c(-c5ccc(OC)c(OC)c5)nc4c4nc(-c5ccc(OC)c(OC)c5)c(-c5ccc(OC)c(OC)c5)nc4c3nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C60H54N6O12/c1-67-37-19-13-31(25-43(37)73-7)49-50(32-14-20-38(68-2)44(26-32)74-8)62-56-55(61-49)57-59(65-52(34-16-22-40(70-4)46(28-34)76-10)51(63-57)33-15-21-39(69-3)45(27-33)75-9)60-58(56)64-53(35-17-23-41(71-5)47(29-35)77-11)54(66-60)36-18-24-42(72-6)48(30-36)78-12/h13-30H,1-12H3
InChIKeySHKSYHKZWONNHG-UHFFFAOYSA-N
XLogP11.62
TPSA188.10 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.12
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene?
The IUPAC name of 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene (CID 101071642) is 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene.
What is the SMILES notation for 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene?
The canonical SMILES for 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene is COc1ccc(-c2nc3c4nc(-c5ccc(OC)c(OC)c5)c(-c5ccc(OC)c(OC)c5)nc4c4nc(-c5ccc(OC)c(OC)c5)c(-c5ccc(OC)c(OC)c5)nc4c3nc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene?
The InChIKey is SHKSYHKZWONNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N6O12/c1-67-37-19-13-31(25-43(37)73-7)49-50(32-14-20-38(68-2)44(26-32)74-8)62-56-55(61-49)57-59(65-52(34-16-22-40(70-4)46(28-34)76-10)51(63-57)33-15-21-39(69-3)45(27-33)75-9)60-58(56)64-53(35-17-23-41(71-5)47(29-35)77-11)54(66-60)36-18-24-42(72-6)48(30-36)78-12/h13-30H,1-12H3.
What are the key properties of 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene?
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene has a molecular weight of 1051.12 g/mol, XLogP of 11.62, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene is sourced from PubChem (CID 101071642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).