4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene

C44H36O6 — CID 4316919

IUPAC4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4c(c5ccccc35)C=CC(c3ccc(OC)cc3)(c3ccc(OC)cc3)O4)O2)cc1
InChIInChI=1S/C44H36O6/c1-45-33-17-9-29(10-18-33)43(30-11-19-34(46-2)20-12-30)27-25-39-37-7-5-6-8-38(37)40-26-28-44(50-42(40)41(39)49-43,31-13-21-35(47-3)22-14-31)32-15-23-36(48-4)24-16-32/h5-28H,1-4H3
InChIKeyKCZHFRIGOJPIKC-UHFFFAOYSA-N
MW660.77 g/mol
LogP9.57
Rot. Bonds8

About 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene

4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene (PubChem CID 4316919) has the molecular formula C44H36O6 and a molecular weight of 660.77 g/mol. Its IUPAC name is 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene.

Molecular Properties

Compound Name4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
PubChem CID4316919
Molecular FormulaC44H36O6
Molecular Weight660.77 g/mol
Exact Mass660.25
IUPAC Name4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4c(c5ccccc35)C=CC(c3ccc(OC)cc3)(c3ccc(OC)cc3)O4)O2)cc1
InChIInChI=1S/C44H36O6/c1-45-33-17-9-29(10-18-33)43(30-11-19-34(46-2)20-12-30)27-25-39-37-7-5-6-8-38(37)40-26-28-44(50-42(40)41(39)49-43,31-13-21-35(47-3)22-14-31)32-15-23-36(48-4)24-16-32/h5-28H,1-4H3
InChIKeyKCZHFRIGOJPIKC-UHFFFAOYSA-N
XLogP9.57
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene with MolForge

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Related Compounds

4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
CID 11510781
18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one
CID 15451149
5,5-bis(4-methoxyphenyl)-6,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-one
CID 15451135
18-methoxy-10,10-bis(4-methoxyphenyl)-21,21-dimethyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),11,15(20),16,18-nonaene
CID 12994769
10,10-bis(4-methoxyphenyl)-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,13,15-hexaen-5-one
CID 15508915
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
[4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine
CID 70806198
8-methoxy-3,3-bis(4-phenylphenyl)benzo[f]chromene
CID 15333406
8-methoxy-3-phenyl-3-(4-phenylphenyl)benzo[f]chromene
CID 15331134
3-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)benzo[f]chromene
CID 18916131
8-methoxy-3-naphthalen-2-yl-3-phenylbenzo[f]chromene
CID 139692008
3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide
CID 3124843

Frequently Asked Questions

What is the IUPAC name of 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene?
The IUPAC name of 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene (CID 4316919) is 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene.
What is the SMILES notation for 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene?
The canonical SMILES for 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4c(c5ccccc35)C=CC(c3ccc(OC)cc3)(c3ccc(OC)cc3)O4)O2)cc1.
What is the InChIKey of 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene?
The InChIKey is KCZHFRIGOJPIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O6/c1-45-33-17-9-29(10-18-33)43(30-11-19-34(46-2)20-12-30)27-25-39-37-7-5-6-8-38(37)40-26-28-44(50-42(40)41(39)49-43,31-13-21-35(47-3)22-14-31)32-15-23-36(48-4)24-16-32/h5-28H,1-4H3.
What are the key properties of 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene?
4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene has a molecular weight of 660.77 g/mol, XLogP of 9.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene is sourced from PubChem (CID 4316919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).