9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene

C66H39Cl3 — CID 132507939

IUPAC9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene
SMILESClc1ccccc1-c1ccccc1-c1cc2c(c3ccccc13)c1cc(-c3ccccc3-c3ccccc3Cl)c3ccccc3c1c1cc(-c3ccccc3-c3ccccc3Cl)c3ccccc3c21
InChIInChI=1S/C66H39Cl3/c67-61-34-16-13-28-49(61)40-19-1-4-22-43(40)55-37-58-64(52-31-10-7-25-46(52)55)59-38-56(44-23-5-2-20-41(44)50-29-14-17-35-62(50)68)48-27-9-12-33-54(48)66(59)60-39-57(47-26-8-11-32-53(47)65(58)60)45-24-6-3-21-42(45)51-30-15-18-36-63(51)69/h1-39H
InChIKeyQIWHVGKZFSKFHT-UHFFFAOYSA-N
MW938.40 g/mol
LogP20.57
Rot. Bonds6

About 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene

9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene (PubChem CID 132507939) has the molecular formula C66H39Cl3 and a molecular weight of 938.40 g/mol. Its IUPAC name is 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene
PubChem CID132507939
Molecular FormulaC66H39Cl3
Molecular Weight938.40 g/mol
Exact Mass936.21
IUPAC Name9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene
SMILESClc1ccccc1-c1ccccc1-c1cc2c(c3ccccc13)c1cc(-c3ccccc3-c3ccccc3Cl)c3ccccc3c1c1cc(-c3ccccc3-c3ccccc3Cl)c3ccccc3c21
InChIInChI=1S/C66H39Cl3/c67-61-34-16-13-28-49(61)40-19-1-4-22-43(40)55-37-58-64(52-31-10-7-25-46(52)55)59-38-56(44-23-5-2-20-41(44)50-29-14-17-35-62(50)68)48-27-9-12-33-54(48)66(59)60-39-57(47-26-8-11-32-53(47)65(58)60)45-24-6-3-21-42(45)51-30-15-18-36-63(51)69/h1-39H
InChIKeyQIWHVGKZFSKFHT-UHFFFAOYSA-N
XLogP20.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.40
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene with MolForge

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Related Compounds

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CID 173103986
CID 173103986
21-(4-phenylnaphthalen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 59629424
10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
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Frequently Asked Questions

What is the IUPAC name of 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene?
The IUPAC name of 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene (CID 132507939) is 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene is Clc1ccccc1-c1ccccc1-c1cc2c(c3ccccc13)c1cc(-c3ccccc3-c3ccccc3Cl)c3ccccc3c1c1cc(-c3ccccc3-c3ccccc3Cl)c3ccccc3c21.
What is the InChIKey of 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene?
The InChIKey is QIWHVGKZFSKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39Cl3/c67-61-34-16-13-28-49(61)40-19-1-4-22-43(40)55-37-58-64(52-31-10-7-25-46(52)55)59-38-56(44-23-5-2-20-41(44)50-29-14-17-35-62(50)68)48-27-9-12-33-54(48)66(59)60-39-57(47-26-8-11-32-53(47)65(58)60)45-24-6-3-21-42(45)51-30-15-18-36-63(51)69/h1-39H.
What are the key properties of 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene?
9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene has a molecular weight of 938.40 g/mol, XLogP of 20.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 132507939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).