3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene

C51H34O — CID 130189362

IUPAC3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)c3oc4cc5ccccc5cc4c3c21
InChIInChI=1S/C51H34O/c1-51(2)44-23-13-12-18-36(44)41-30-43(50-48(49(41)51)42-28-34-16-6-7-17-35(34)29-45(42)52-50)47-39-21-10-8-19-37(39)46(38-20-9-11-22-40(38)47)33-26-24-32(25-27-33)31-14-4-3-5-15-31/h3-30H,1-2H3
InChIKeyMBLGTKFGGSAHIT-UHFFFAOYSA-N
MW662.83 g/mol
LogP14.35
Rot. Bonds3

About 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene

3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene (PubChem CID 130189362) has the molecular formula C51H34O and a molecular weight of 662.83 g/mol. Its IUPAC name is 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
PubChem CID130189362
Molecular FormulaC51H34O
Molecular Weight662.83 g/mol
Exact Mass662.26
IUPAC Name3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)c3oc4cc5ccccc5cc4c3c21
InChIInChI=1S/C51H34O/c1-51(2)44-23-13-12-18-36(44)41-30-43(50-48(49(41)51)42-28-34-16-6-7-17-35(34)29-45(42)52-50)47-39-21-10-8-19-37(39)46(38-20-9-11-22-40(38)47)33-26-24-32(25-27-33)31-14-4-3-5-15-31/h3-30H,1-2H3
InChIKeyMBLGTKFGGSAHIT-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'}

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Related Compounds

3,3-dimethyl-11-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene;3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene;9,9-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[10-(4-phenylphenyl)anthracen-9-yl]-12-oxahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;22,22-dimethyl-14-[10-(4-phenylphenyl)anthracen-9-yl]-12-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;22,22-dimethyl-14-[10-(4-phenylphenyl)anthracen-9-yl]-12-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene
CID 157440740
5-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-25-oxahexacyclo[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 130188826
3,3-dimethyl-19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186048
7,7,12,12-tetramethyl-6-(10-phenylanthracen-9-yl)indeno[1,2-c]fluorene
CID 158811185
9,9-dimethyl-19-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185993
4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 154595944
14,14-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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 122426897
3,3-dimethyl-22-[3-(10-phenylanthracen-9-yl)phenyl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 130185973
16,16-dimethyl-14-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
CID 130189541
10,10-dimethyl-7-[10-(4-phenylphenyl)anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856957
1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 153473780
22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-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 130185990

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The IUPAC name of 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene (CID 130189362) is 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene.
What is the SMILES notation for 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The canonical SMILES for 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)c3oc4cc5ccccc5cc4c3c21.
What is the InChIKey of 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The InChIKey is MBLGTKFGGSAHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34O/c1-51(2)44-23-13-12-18-36(44)41-30-43(50-48(49(41)51)42-28-34-16-6-7-17-35(34)29-45(42)52-50)47-39-21-10-8-19-37(39)46(38-20-9-11-22-40(38)47)33-26-24-32(25-27-33)31-14-4-3-5-15-31/h3-30H,1-2H3.
What are the key properties of 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-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 3,3-dimethyl-12-[10-(4-phenylphenyl)anthracen-9-yl]-14-oxahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene is sourced from PubChem (CID 130189362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).