(9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C51H39Br3O3 — CID 15448864

IUPAC(9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCOc1ccc(Br)c(C[C@@H]2c3ccccc3-c3c2c2c(c4c3[C@H](Cc3cc(OC)ccc3Br)c3ccccc3-4)[C@H](Cc3cc(OC)ccc3Br)c3ccccc3-2)c1
InChIInChI=1S/C51H39Br3O3/c1-55-31-16-19-43(52)28(22-31)25-40-34-10-4-7-13-37(34)46-49(40)47-38-14-8-5-11-35(38)41(26-29-23-32(56-2)17-20-44(29)53)51(47)48-39-15-9-6-12-36(39)42(50(46)48)27-30-24-33(57-3)18-21-45(30)54/h4-24,40-42H,25-27H2,1-3H3/t40-,41-,42-/m1/s1
InChIKeyAQNCLLOTKLANHM-ILGLXFKISA-N
MW939.58 g/mol
LogP14.06
Rot. Bonds9

About (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

(9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 15448864) has the molecular formula C51H39Br3O3 and a molecular weight of 939.58 g/mol. Its IUPAC name is (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name(9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID15448864
Molecular FormulaC51H39Br3O3
Molecular Weight939.58 g/mol
Exact Mass936.04
IUPAC Name(9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCOc1ccc(Br)c(C[C@@H]2c3ccccc3-c3c2c2c(c4c3[C@H](Cc3cc(OC)ccc3Br)c3ccccc3-4)[C@H](Cc3cc(OC)ccc3Br)c3ccccc3-2)c1
InChIInChI=1S/C51H39Br3O3/c1-55-31-16-19-43(52)28(22-31)25-40-34-10-4-7-13-37(34)46-49(40)47-38-14-8-5-11-35(38)41(26-29-23-32(56-2)17-20-44(29)53)51(47)48-39-15-9-6-12-36(39)42(50(46)48)27-30-24-33(57-3)18-21-45(30)54/h4-24,40-42H,25-27H2,1-3H3/t40-,41-,42-/m1/s1
InChIKeyAQNCLLOTKLANHM-ILGLXFKISA-N
XLogP14.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.58
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 100981985
2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 65327001
3-[(2-bromo-5-methoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912366
1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 65325379
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
CID 95387471
3-[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-amine
CID 65326004
(3R)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367542
2-(2-bromo-5-methoxyphenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 65410340
3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 104679407
2-[(2-bromo-5-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 65323362
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one
CID 65323404

Frequently Asked Questions

What is the IUPAC name of (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 15448864) is (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is COc1ccc(Br)c(C[C@@H]2c3ccccc3-c3c2c2c(c4c3[C@H](Cc3cc(OC)ccc3Br)c3ccccc3-4)[C@H](Cc3cc(OC)ccc3Br)c3ccccc3-2)c1.
What is the InChIKey of (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is AQNCLLOTKLANHM-ILGLXFKISA-N. The full InChI is InChI=1S/C51H39Br3O3/c1-55-31-16-19-43(52)28(22-31)25-40-34-10-4-7-13-37(34)46-49(40)47-38-14-8-5-11-35(38)41(26-29-23-32(56-2)17-20-44(29)53)51(47)48-39-15-9-6-12-36(39)42(50(46)48)27-30-24-33(57-3)18-21-45(30)54/h4-24,40-42H,25-27H2,1-3H3/t40-,41-,42-/m1/s1.
What are the key properties of (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
(9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 939.58 g/mol, XLogP of 14.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 15448864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).