25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C59H48 — CID 140725779

IUPAC25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC(C)(C)C1(C(C)(C)C)c2cc3cc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)ccc3cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C59H48/c1-57(2,3)59(58(4,5)6)52-36-42-34-41(32-31-39(42)35-51(52)55-45-25-12-10-23-43(45)44-24-11-17-30-50(44)56(55)59)54-48-28-15-13-26-46(48)53(47-27-14-16-29-49(47)54)40-22-18-21-38(33-40)37-19-8-7-9-20-37/h7-36H,1-6H3
InChIKeyHHQBFMGQNSFOGX-UHFFFAOYSA-N
MW757.03 g/mol
LogP16.81
Rot. Bonds3

About 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 140725779) has the molecular formula C59H48 and a molecular weight of 757.03 g/mol. Its IUPAC name is 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID140725779
Molecular FormulaC59H48
Molecular Weight757.03 g/mol
Exact Mass756.38
IUPAC Name25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC(C)(C)C1(C(C)(C)C)c2cc3cc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)ccc3cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C59H48/c1-57(2,3)59(58(4,5)6)52-36-42-34-41(32-31-39(42)35-51(52)55-45-25-12-10-23-43(45)44-24-11-17-30-50(44)56(55)59)54-48-28-15-13-26-46(48)53(47-27-14-16-29-49(47)54)40-22-18-21-38(33-40)37-19-8-7-9-20-37/h7-36H,1-6H3
InChIKeyHHQBFMGQNSFOGX-UHFFFAOYSA-N
XLogP16.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.03
LogP ≤ 516.81
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 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Related Compounds

25,25-ditert-butyl-20-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725774
25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 140725590
25,25-diphenyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725874
25,25-ditert-butyl-5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 140725334
25,25-diphenyl-20-[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725639
25,25-dimethyl-20-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725846
2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran
CID 121430814
9-(3-phenylphenyl)-10-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 153438367
9-(4-tert-butylphenyl)-10-[6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 58590190
25,25-ditert-butyl-20-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725886
2-[10-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)anthracen-9-yl]dibenzofuran;8-[10-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;10-[10-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;3-[10-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)anthracen-9-yl]-9-phenylcarbazole;25,25-ditert-butyl-20-[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 160896110
9-phenyl-10-[7-phenyl-6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 58590145

Frequently Asked Questions

What is the IUPAC name of 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 140725779) is 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is CC(C)(C)C1(C(C)(C)C)c2cc3cc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)ccc3cc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is HHQBFMGQNSFOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48/c1-57(2,3)59(58(4,5)6)52-36-42-34-41(32-31-39(42)35-51(52)55-45-25-12-10-23-43(45)44-24-11-17-30-50(44)56(55)59)54-48-28-15-13-26-46(48)53(47-27-14-16-29-49(47)54)40-22-18-21-38(33-40)37-19-8-7-9-20-37/h7-36H,1-6H3.
What are the key properties of 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 757.03 g/mol, XLogP of 16.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 25,25-ditert-butyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 140725779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).