(9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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

C54H36 — CID 15448877

IUPAC(9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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
SMILESC#Cc1ccccc1C[C@@H]1c2ccccc2-c2c1c1c(c3c2[C@H](Cc2ccccc2C#C)c2ccccc2-3)[C@H](Cc2ccccc2C#C)c2ccccc2-1
InChIInChI=1S/C54H36/c1-4-34-19-7-10-22-37(34)31-46-40-25-13-16-28-43(40)49-52(46)50-44-29-17-14-26-41(44)47(32-38-23-11-8-20-35(38)5-2)54(50)51-45-30-18-15-27-42(45)48(53(49)51)33-39-24-12-9-21-36(39)6-3/h1-3,7-30,46-48H,31-33H2/t46-,47-,48-/m1/s1
InChIKeyDWDSIDVHAHCDIU-VJOZVQJDSA-N
MW684.88 g/mol
LogP11.70
Rot. Bonds6

About (9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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-ethynylphenyl)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 15448877) has the molecular formula C54H36 and a molecular weight of 684.88 g/mol. Its IUPAC name is (9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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-ethynylphenyl)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 CID15448877
Molecular FormulaC54H36
Molecular Weight684.88 g/mol
Exact Mass684.28
IUPAC Name(9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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
SMILESC#Cc1ccccc1C[C@@H]1c2ccccc2-c2c1c1c(c3c2[C@H](Cc2ccccc2C#C)c2ccccc2-3)[C@H](Cc2ccccc2C#C)c2ccccc2-1
InChIInChI=1S/C54H36/c1-4-34-19-7-10-22-37(34)31-46-40-25-13-16-28-43(40)49-52(46)50-44-29-17-14-26-41(44)47(32-38-23-11-8-20-35(38)5-2)54(50)51-45-30-18-15-27-42(45)48(53(49)51)33-39-24-12-9-21-36(39)6-3/h1-3,7-30,46-48H,31-33H2/t46-,47-,48-/m1/s1
InChIKeyDWDSIDVHAHCDIU-VJOZVQJDSA-N
XLogP11.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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

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Related Compounds

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CID 15448864
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(9S,18S,27S)-9,18,27-trimethylheptacyclo[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 101264087
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Frequently Asked Questions

What is the IUPAC name of (9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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-ethynylphenyl)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 15448877) is (9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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-ethynylphenyl)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-ethynylphenyl)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 C#Cc1ccccc1C[C@@H]1c2ccccc2-c2c1c1c(c3c2[C@H](Cc2ccccc2C#C)c2ccccc2-3)[C@H](Cc2ccccc2C#C)c2ccccc2-1.
What is the InChIKey of (9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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 DWDSIDVHAHCDIU-VJOZVQJDSA-N. The full InChI is InChI=1S/C54H36/c1-4-34-19-7-10-22-37(34)31-46-40-25-13-16-28-43(40)49-52(46)50-44-29-17-14-26-41(44)47(32-38-23-11-8-20-35(38)5-2)54(50)51-45-30-18-15-27-42(45)48(53(49)51)33-39-24-12-9-21-36(39)6-3/h1-3,7-30,46-48H,31-33H2/t46-,47-,48-/m1/s1.
What are the key properties of (9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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-ethynylphenyl)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 684.88 g/mol, XLogP of 11.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,18R,27R)-9,18,27-tris[(2-ethynylphenyl)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 15448877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).