1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C44H34O4 — CID 15362649

IUPAC1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCOc1cc2c(cc1OC)C1(C34c5ccccc5C(c5ccccc53)c3cc(OC)c(OC)cc34)c3ccccc3C2c2ccccc21
InChIInChI=1S/C44H34O4/c1-45-37-21-29-35(23-39(37)47-3)43(31-17-9-5-13-25(31)41(29)26-14-6-10-18-32(26)43)44-33-19-11-7-15-27(33)42(28-16-8-12-20-34(28)44)30-22-38(46-2)40(48-4)24-36(30)44/h5-24,41-42H,1-4H3
InChIKeyVMRNNEQNMZLXGJ-UHFFFAOYSA-N
MW626.75 g/mol
LogP8.70
Rot. Bonds5

About 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 15362649) has the molecular formula C44H34O4 and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID15362649
Molecular FormulaC44H34O4
Molecular Weight626.75 g/mol
Exact Mass626.25
IUPAC Name1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCOc1cc2c(cc1OC)C1(C34c5ccccc5C(c5ccccc53)c3cc(OC)c(OC)cc34)c3ccccc3C2c2ccccc21
InChIInChI=1S/C44H34O4/c1-45-37-21-29-35(23-39(37)47-3)43(31-17-9-5-13-25(31)41(29)26-14-6-10-18-32(26)43)44-33-19-11-7-15-27(33)42(28-16-8-12-20-34(28)44)30-22-38(46-2)40(48-4)24-36(30)44/h5-24,41-42H,1-4H3
InChIKeyVMRNNEQNMZLXGJ-UHFFFAOYSA-N
XLogP8.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene with MolForge

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Related Compounds

methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate
CID 101376374
9-(2-methoxyphenyl)-9H-fluorene
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CID 112511948
1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
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2,3-dimethoxy-9,9-dimethylfluorene
CID 134997139
5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene
CID 134982595
2-[2-(4-methoxy-10,10-dimethyl-9H-anthracen-9-yl)phenyl]propan-2-ol
CID 12596242
1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15148301
(1R,3S)-5,6-dimethoxy-3-methyl-1,3-diphenyl-1,2-dihydroindene
CID 101346983
1-benzyl-6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 112513070
1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylselanylsulfanylselanyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 12022631
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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 15362649) is 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is COc1cc2c(cc1OC)C1(C34c5ccccc5C(c5ccccc53)c3cc(OC)c(OC)cc34)c3ccccc3C2c2ccccc21.
What is the InChIKey of 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is VMRNNEQNMZLXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O4/c1-45-37-21-29-35(23-39(37)47-3)43(31-17-9-5-13-25(31)41(29)26-14-6-10-18-32(26)43)44-33-19-11-7-15-27(33)42(28-16-8-12-20-34(28)44)30-22-38(46-2)40(48-4)24-36(30)44/h5-24,41-42H,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 626.75 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 15362649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).