9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene

C46H34 — CID 71816692

IUPAC9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
SMILESCc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7cccc8c9cccc2c9c(c34)c(c65)c78)c(C)c1
InChIInChI=1S/C46H34/c1-23-19-25(3)37(26(4)20-23)43-33-15-7-11-29-31-13-9-17-35-41(31)46-42-32(30-12-8-16-34(43)40(30)45(46)39(29)33)14-10-18-36(42)44(35)38-27(5)21-24(2)22-28(38)6/h7-22H,1-6H3
InChIKeyNSGBEXPDUZHOJZ-UHFFFAOYSA-N
MW586.78 g/mol
LogP13.26
Rot. Bonds2

About 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene

9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene (PubChem CID 71816692) has the molecular formula C46H34 and a molecular weight of 586.78 g/mol. Its IUPAC name is 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene.

Molecular Properties

Compound Name9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
PubChem CID71816692
Molecular FormulaC46H34
Molecular Weight586.78 g/mol
Exact Mass586.27
IUPAC Name9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
SMILESCc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7cccc8c9cccc2c9c(c34)c(c65)c78)c(C)c1
InChIInChI=1S/C46H34/c1-23-19-25(3)37(26(4)20-23)43-33-15-7-11-29-31-13-9-17-35-41(31)46-42-32(30-12-8-16-34(43)40(30)45(46)39(29)33)14-10-18-36(42)44(35)38-27(5)21-24(2)22-28(38)6/h7-22H,1-6H3
InChIKeyNSGBEXPDUZHOJZ-UHFFFAOYSA-N
XLogP13.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene with MolForge

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Related Compounds

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CID 102453744
18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene
CID 71816693
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CID 162496778
31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene
CID 102432922
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CID 59575113
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5,15,20,30-tetrakis(2,4,6-trimethylphenyl)octacyclo[14.14.0.02,14.04,12.06,11.017,29.019,27.021,26]triaconta-1(16),2,4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
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CID 123644707
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CID 123365780
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Frequently Asked Questions

What is the IUPAC name of 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene?
The IUPAC name of 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene (CID 71816692) is 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene.
What is the SMILES notation for 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene?
The canonical SMILES for 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene is Cc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7cccc8c9cccc2c9c(c34)c(c65)c78)c(C)c1.
What is the InChIKey of 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene?
The InChIKey is NSGBEXPDUZHOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34/c1-23-19-25(3)37(26(4)20-23)43-33-15-7-11-29-31-13-9-17-35-41(31)46-42-32(30-12-8-16-34(43)40(30)45(46)39(29)33)14-10-18-36(42)44(35)38-27(5)21-24(2)22-28(38)6/h7-22H,1-6H3.
What are the key properties of 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene?
9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene has a molecular weight of 586.78 g/mol, XLogP of 13.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene is sourced from PubChem (CID 71816692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).