5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

C30H33Br3O6 — CID 52921450

IUPAC5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCOc1cc2c(cc1OCCBr)Cc1cc(OC)c(OCCBr)cc1Cc1cc(OC)c(OCCBr)cc1C2
InChIInChI=1S/C30H33Br3O6/c1-34-25-13-19-10-23-17-29(38-8-5-32)27(36-3)15-21(23)12-24-18-30(39-9-6-33)26(35-2)14-20(24)11-22(19)16-28(25)37-7-4-31/h13-18H,4-12H2,1-3H3
InChIKeyLOYBHBQQNNVIFH-UHFFFAOYSA-N
MW729.30 g/mol
LogP7.12
Rot. Bonds12

About 5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (PubChem CID 52921450) has the molecular formula C30H33Br3O6 and a molecular weight of 729.30 g/mol. Its IUPAC name is 5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[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-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
PubChem CID52921450
Molecular FormulaC30H33Br3O6
Molecular Weight729.30 g/mol
Exact Mass725.98
IUPAC Name5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCOc1cc2c(cc1OCCBr)Cc1cc(OC)c(OCCBr)cc1Cc1cc(OC)c(OCCBr)cc1C2
InChIInChI=1S/C30H33Br3O6/c1-34-25-13-19-10-23-17-29(38-8-5-32)27(36-3)15-21(23)12-24-18-30(39-9-6-33)26(35-2)14-20(24)11-22(19)16-28(25)37-7-4-31/h13-18H,4-12H2,1-3H3
InChIKeyLOYBHBQQNNVIFH-UHFFFAOYSA-N
XLogP7.12
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.30
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene with MolForge

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Related Compounds

4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene
CID 139205654
5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 53254613
4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene
CID 138978352
5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71653531
3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate
CID 100938271
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CID 4918984
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CID 71619932
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CID 86761073
1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene
CID 101021543
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
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CID 628542

Frequently Asked Questions

What is the IUPAC name of 5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[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-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (CID 52921450) is 5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[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-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[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-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is COc1cc2c(cc1OCCBr)Cc1cc(OC)c(OCCBr)cc1Cc1cc(OC)c(OCCBr)cc1C2.
What is the InChIKey of 5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The InChIKey is LOYBHBQQNNVIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Br3O6/c1-34-25-13-19-10-23-17-29(38-8-5-32)27(36-3)15-21(23)12-24-18-30(39-9-6-33)26(35-2)14-20(24)11-22(19)16-28(25)37-7-4-31/h13-18H,4-12H2,1-3H3.
What are the key properties of 5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene has a molecular weight of 729.30 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is sourced from PubChem (CID 52921450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).