22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene

C45H30O — CID 163527881

IUPAC22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2cc3ccc4c5ccccc5oc4c3cc21
InChIInChI=1S/C45H30O/c1-45(2)39-23-21-29(43-33-17-8-6-15-31(33)42(27-12-4-3-5-13-27)32-16-7-9-18-34(32)43)25-37(39)38-24-28-20-22-35-30-14-10-11-19-41(30)46-44(35)36(28)26-40(38)45/h3-26H,1-2H3
InChIKeyBBTBCRQEPJPIAB-UHFFFAOYSA-N
MW586.73 g/mol
LogP12.69
Rot. Bonds2

About 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene

22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene (PubChem CID 163527881) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene.

Molecular Properties

Compound Name22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
PubChem CID163527881
Molecular FormulaC45H30O
Molecular Weight586.73 g/mol
Exact Mass586.23
IUPAC Name22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2cc3ccc4c5ccccc5oc4c3cc21
InChIInChI=1S/C45H30O/c1-45(2)39-23-21-29(43-33-17-8-6-15-31(33)42(27-12-4-3-5-13-27)32-16-7-9-18-34(32)43)25-37(39)38-24-28-20-22-35-30-14-10-11-19-41(30)46-44(35)36(28)26-40(38)45/h3-26H,1-2H3
InChIKeyBBTBCRQEPJPIAB-UHFFFAOYSA-N
XLogP12.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene with MolForge

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Related Compounds

22,22-dimethyl-18-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130211875
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 163527992
15,15-dimethyl-19-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene
CID 130211730
18-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130213645
22,22-dimethyl-18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130211972
7,7-dimethyl-9-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzofuran
CID 122415883
16,16-dimethyl-20-[3-(10-phenylanthracen-9-yl)phenyl]-10-oxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 130211904
14-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,16-dioxahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190377
22,22-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130226095
9,9-dimethyl-6-(10-naphthalen-1-ylanthracen-9-yl)-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
CID 163661774
10,10-dimethyl-6-(10-phenylanthracen-9-yl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene;10,10,12,12-tetramethyl-7-(10-phenylanthracen-9-yl)indeno[2,1-b]fluorene
CID 162244977
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 130211999

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene?
The IUPAC name of 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene (CID 163527881) is 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene.
What is the SMILES notation for 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene?
The canonical SMILES for 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2cc3ccc4c5ccccc5oc4c3cc21.
What is the InChIKey of 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene?
The InChIKey is BBTBCRQEPJPIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)39-23-21-29(43-33-17-8-6-15-31(33)42(27-12-4-3-5-13-27)32-16-7-9-18-34(32)43)25-37(39)38-24-28-20-22-35-30-14-10-11-19-41(30)46-44(35)36(28)26-40(38)45/h3-26H,1-2H3.
What are the key properties of 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene?
22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene has a molecular weight of 586.73 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene is sourced from PubChem (CID 163527881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).