12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C51H34O — CID 130189413

IUPAC12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2cc3oc4ccccc4c3c(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c21
InChIInChI=1S/C51H34O/c1-51(2)42-29-28-31-14-6-7-17-35(31)48(42)41-30-44-49(40-22-12-13-23-43(40)52-44)47(50(41)51)34-26-24-33(25-27-34)46-38-20-10-8-18-36(38)45(32-15-4-3-5-16-32)37-19-9-11-21-39(37)46/h3-30H,1-2H3
InChIKeyMKVLWQUWNHUCPR-UHFFFAOYSA-N
MW662.83 g/mol
LogP14.35
Rot. Bonds3

About 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 130189413) has the molecular formula C51H34O and a molecular weight of 662.83 g/mol. Its IUPAC name is 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
PubChem CID130189413
Molecular FormulaC51H34O
Molecular Weight662.83 g/mol
Exact Mass662.26
IUPAC Name12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2cc3oc4ccccc4c3c(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c21
InChIInChI=1S/C51H34O/c1-51(2)42-29-28-31-14-6-7-17-35(31)48(42)41-30-44-49(40-22-12-13-23-43(40)52-44)47(50(41)51)34-26-24-33(25-27-34)46-38-20-10-8-18-36(38)45(32-15-4-3-5-16-32)37-19-9-11-21-39(37)46/h3-30H,1-2H3
InChIKeyMKVLWQUWNHUCPR-UHFFFAOYSA-N
XLogP14.35
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

1-[10-(7,7-dimethylbenzo[g]fluoren-8-yl)anthracen-9-yl]dibenzofuran
CID 122425655
14,14-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426120
14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130189452
5-[10-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[c]phenanthrene;2-[10-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 161089842
2-[4-[10-(7,7-dimethylbenzo[c]fluoren-10-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 121420972
2-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122426146
1-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran;1-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran;1-[10-[6-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 165057953
21,21-dimethyl-18-[4-(10-phenylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene
CID 130211869
2-[3-[10-(7,7-dimethylbenzo[c]fluoren-11-yl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(7,7-dimethylbenzo[c]fluoren-11-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 159493437
N-(7,7-dimethylbenzo[g]fluoren-8-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-1-amine
CID 169285271
2-[10-[3-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]anthracen-9-yl]dibenzofuran;8-[3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-7,7-dimethylbenzo[c]fluorene
CID 158955634
2-[2-[10-(7,7-dimethylbenzo[g]fluoren-8-yl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(7,7-dimethylbenzo[g]fluoren-8-yl)anthracen-9-yl]phenyl]dibenzofuran;7,7-dimethyl-8-(10-phenanthren-2-ylanthracen-9-yl)benzo[c]fluorene
CID 158635217

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The IUPAC name of 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 130189413) is 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The canonical SMILES for 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is CC1(C)c2ccc3ccccc3c2-c2cc3oc4ccccc4c3c(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c21.
What is the InChIKey of 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The InChIKey is MKVLWQUWNHUCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34O/c1-51(2)42-29-28-31-14-6-7-17-35(31)48(42)41-30-44-49(40-22-12-13-23-43(40)52-44)47(50(41)51)34-26-24-33(25-27-34)46-38-20-10-8-18-36(38)45(32-15-4-3-5-16-32)37-19-9-11-21-39(37)46/h3-30H,1-2H3.
What are the key properties of 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene has a molecular weight of 662.83 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130189413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).