18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

C38H34O — CID 89348364

IUPAC18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
SMILESCC(C)(C)c1cc(-c2cccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc(C(C)(C)C)c1
InChIInChI=1S/C38H34O/c1-37(2,3)24-20-23(21-25(22-24)38(4,5)6)26-16-11-17-32-33-19-18-31-29-14-8-7-12-27(29)28-13-9-10-15-30(28)34(31)36(33)39-35(26)32/h7-22H,1-6H3
InChIKeyPCHBIGLDZSBFOS-UHFFFAOYSA-N
MW506.69 g/mol
LogP11.31
Rot. Bonds1

About 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (PubChem CID 89348364) has the molecular formula C38H34O and a molecular weight of 506.69 g/mol. Its IUPAC name is 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.

Molecular Properties

Compound Name18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
PubChem CID89348364
Molecular FormulaC38H34O
Molecular Weight506.69 g/mol
Exact Mass506.26
IUPAC Name18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
SMILESCC(C)(C)c1cc(-c2cccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc(C(C)(C)C)c1
InChIInChI=1S/C38H34O/c1-37(2,3)24-20-23(21-25(22-24)38(4,5)6)26-16-11-17-32-33-19-18-31-29-14-8-7-12-27(29)28-13-9-10-15-30(28)34(31)36(33)39-35(26)32/h7-22H,1-6H3
InChIKeyPCHBIGLDZSBFOS-UHFFFAOYSA-N
XLogP11.31
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene with MolForge

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Related Compounds

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CID 118439443
19-[3-(3-methylphenyl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142293899
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CID 144568505
4-tert-butyl-2-[6-(3,5-ditert-butylphenyl)dibenzofuran-3-yl]pyridine
CID 166575883
3-(3,5-ditert-butylphenyl)-4-methyldibenzofuran
CID 164845409
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CID 58309449
4-(4-phenylphenyl)-6-triphenylen-2-yldibenzofuran
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7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
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4-tert-butyl-2-(6-phenyldibenzofuran-4-yl)pyridine
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Frequently Asked Questions

What is the IUPAC name of 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The IUPAC name of 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (CID 89348364) is 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.
What is the SMILES notation for 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The canonical SMILES for 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is CC(C)(C)c1cc(-c2cccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc(C(C)(C)C)c1.
What is the InChIKey of 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The InChIKey is PCHBIGLDZSBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O/c1-37(2,3)24-20-23(21-25(22-24)38(4,5)6)26-16-11-17-32-33-19-18-31-29-14-8-7-12-27(29)28-13-9-10-15-30(28)34(31)36(33)39-35(26)32/h7-22H,1-6H3.
What are the key properties of 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene has a molecular weight of 506.69 g/mol, XLogP of 11.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is sourced from PubChem (CID 89348364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).