15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene

C62H62O2 — CID 177422600

IUPAC15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene
SMILESCCCCCCOc1ccc2cccc3c(-c4c(C)cc(C)cc4C)c4c5ccc6c(c(-c7c(C)cc(C)cc7C)c7cccc8ccc(OCCCCCC)c6c87)c5ccc4c1c23
InChIInChI=1S/C62H62O2/c1-9-11-13-15-31-63-51-29-23-43-19-17-21-47-55(43)59(51)49-27-25-46-45(57(49)61(47)53-39(5)33-37(3)34-40(53)6)26-28-50-58(46)62(54-41(7)35-38(4)36-42(54)8)48-22-18-20-44-24-30-52(60(50)56(44)48)64-32-16-14-12-10-2/h17-30,33-36H,9-16,31-32H2,1-8H3
InChIKeyCLGMXUJHAWTFQH-UHFFFAOYSA-N
MW839.18 g/mol
LogP18.30
Rot. Bonds14

About 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene

15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene (PubChem CID 177422600) has the molecular formula C62H62O2 and a molecular weight of 839.18 g/mol. Its IUPAC name is 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene.

Molecular Properties

Compound Name15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene
PubChem CID177422600
Molecular FormulaC62H62O2
Molecular Weight839.18 g/mol
Exact Mass838.47
IUPAC Name15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene
SMILESCCCCCCOc1ccc2cccc3c(-c4c(C)cc(C)cc4C)c4c5ccc6c(c(-c7c(C)cc(C)cc7C)c7cccc8ccc(OCCCCCC)c6c87)c5ccc4c1c23
InChIInChI=1S/C62H62O2/c1-9-11-13-15-31-63-51-29-23-43-19-17-21-47-55(43)59(51)49-27-25-46-45(57(49)61(47)53-39(5)33-37(3)34-40(53)6)26-28-50-58(46)62(54-41(7)35-38(4)36-42(54)8)48-22-18-20-44-24-30-52(60(50)56(44)48)64-32-16-14-12-10-2/h17-30,33-36H,9-16,31-32H2,1-8H3
InChIKeyCLGMXUJHAWTFQH-UHFFFAOYSA-N
XLogP18.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.18
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene?
The IUPAC name of 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene (CID 177422600) is 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene.
What is the SMILES notation for 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene?
The canonical SMILES for 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene is CCCCCCOc1ccc2cccc3c(-c4c(C)cc(C)cc4C)c4c5ccc6c(c(-c7c(C)cc(C)cc7C)c7cccc8ccc(OCCCCCC)c6c87)c5ccc4c1c23.
What is the InChIKey of 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene?
The InChIKey is CLGMXUJHAWTFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62O2/c1-9-11-13-15-31-63-51-29-23-43-19-17-21-47-55(43)59(51)49-27-25-46-45(57(49)61(47)53-39(5)33-37(3)34-40(53)6)26-28-50-58(46)62(54-41(7)35-38(4)36-42(54)8)48-22-18-20-44-24-30-52(60(50)56(44)48)64-32-16-14-12-10-2/h17-30,33-36H,9-16,31-32H2,1-8H3.
What are the key properties of 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene?
15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene has a molecular weight of 839.18 g/mol, XLogP of 18.30, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene is sourced from PubChem (CID 177422600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).