4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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

C84H54N6O6 — CID 86035796

IUPAC4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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
SMILESc1ccc(Oc2ccc(-c3nc4c5nc(-c6ccc(Oc7ccccc7)cc6)c(-c6ccc(Oc7ccccc7)cc6)nc5c5nc(-c6ccc(Oc7ccccc7)cc6)c(-c6ccc(Oc7ccccc7)cc6)nc5c4nc3-c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C84H54N6O6/c1-7-19-61(20-8-1)91-67-43-31-55(32-44-67)73-74(56-33-45-68(46-34-56)92-62-21-9-2-10-22-62)86-80-79(85-73)81-83(89-76(58-37-49-70(50-38-58)94-64-25-13-4-14-26-64)75(87-81)57-35-47-69(48-36-57)93-63-23-11-3-12-24-63)84-82(80)88-77(59-39-51-71(52-40-59)95-65-27-15-5-16-28-65)78(90-84)60-41-53-72(54-42-60)96-66-29-17-6-18-30-66/h1-54H
InChIKeyFEKVBPARAQTDIA-UHFFFAOYSA-N
MW1243.39 g/mol
LogP22.27
Rot. Bonds18

About 4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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(4-phenoxyphenyl)-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 86035796) has the molecular formula C84H54N6O6 and a molecular weight of 1243.39 g/mol. Its IUPAC name is 4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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(4-phenoxyphenyl)-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 CID86035796
Molecular FormulaC84H54N6O6
Molecular Weight1243.39 g/mol
Exact Mass1242.41
IUPAC Name4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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
SMILESc1ccc(Oc2ccc(-c3nc4c5nc(-c6ccc(Oc7ccccc7)cc6)c(-c6ccc(Oc7ccccc7)cc6)nc5c5nc(-c6ccc(Oc7ccccc7)cc6)c(-c6ccc(Oc7ccccc7)cc6)nc5c4nc3-c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C84H54N6O6/c1-7-19-61(20-8-1)91-67-43-31-55(32-44-67)73-74(56-33-45-68(46-34-56)92-62-21-9-2-10-22-62)86-80-79(85-73)81-83(89-76(58-37-49-70(50-38-58)94-64-25-13-4-14-26-64)75(87-81)57-35-47-69(48-36-57)93-63-23-11-3-12-24-63)84-82(80)88-77(59-39-51-71(52-40-59)95-65-27-15-5-16-28-65)78(90-84)60-41-53-72(54-42-60)96-66-29-17-6-18-30-66/h1-54H
InChIKeyFEKVBPARAQTDIA-UHFFFAOYSA-N
XLogP22.27
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.39
LogP ≤ 522.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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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CID 139681938
2,3-bis(4-phenoxyphenyl)-8-phenylsulfanyl-[1]benzofuro[2,3-b]pyrazine
CID 164829435
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586
lithium;hydride;1-phenyl-4-(4-phenylphenoxy)benzene
CID 175041898
1-fluoro-4-(4-phenoxyphenyl)benzene
CID 163618291
16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile
CID 71131770
4,5,10,11-tetramethoxy-16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene
CID 59650549
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
2-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155050379

Frequently Asked Questions

What is the IUPAC name of 4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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(4-phenoxyphenyl)-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 86035796) is 4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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(4-phenoxyphenyl)-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(4-phenoxyphenyl)-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 c1ccc(Oc2ccc(-c3nc4c5nc(-c6ccc(Oc7ccccc7)cc6)c(-c6ccc(Oc7ccccc7)cc6)nc5c5nc(-c6ccc(Oc7ccccc7)cc6)c(-c6ccc(Oc7ccccc7)cc6)nc5c4nc3-c3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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 FEKVBPARAQTDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54N6O6/c1-7-19-61(20-8-1)91-67-43-31-55(32-44-67)73-74(56-33-45-68(46-34-56)92-62-21-9-2-10-22-62)86-80-79(85-73)81-83(89-76(58-37-49-70(50-38-58)94-64-25-13-4-14-26-64)75(87-81)57-35-47-69(48-36-57)93-63-23-11-3-12-24-63)84-82(80)88-77(59-39-51-71(52-40-59)95-65-27-15-5-16-28-65)78(90-84)60-41-53-72(54-42-60)96-66-29-17-6-18-30-66/h1-54H.
What are the key properties of 4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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(4-phenoxyphenyl)-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 1243.39 g/mol, XLogP of 22.27, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11,16,17-hexakis(4-phenoxyphenyl)-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 86035796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).