12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

C49H32O — CID 130189303

IUPAC12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESCC1(C)c2cc3ccccc3cc2-c2cc3oc4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4c3cc21
InChIInChI=1S/C49H32O/c1-49(2)43-26-31-14-4-3-13-30(31)24-39(43)40-28-46-42(27-44(40)49)41-25-32(22-23-45(41)50-46)47-35-17-7-9-19-37(35)48(38-20-10-8-18-36(38)47)34-21-11-15-29-12-5-6-16-33(29)34/h3-28H,1-2H3
InChIKeyVLDDEKQHJNAFKL-UHFFFAOYSA-N
MW636.79 g/mol
LogP13.84
Rot. Bonds2

About 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (PubChem CID 130189303) has the molecular formula C49H32O and a molecular weight of 636.79 g/mol. Its IUPAC name is 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.

Molecular Properties

Compound Name12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
PubChem CID130189303
Molecular FormulaC49H32O
Molecular Weight636.79 g/mol
Exact Mass636.25
IUPAC Name12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESCC1(C)c2cc3ccccc3cc2-c2cc3oc4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4c3cc21
InChIInChI=1S/C49H32O/c1-49(2)43-26-31-14-4-3-13-30(31)24-39(43)40-28-46-42(27-44(40)49)41-25-32(22-23-45(41)50-46)47-35-17-7-9-19-37(35)48(38-20-10-8-18-36(38)47)34-21-11-15-29-12-5-6-16-33(29)34/h3-28H,1-2H3
InChIKeyVLDDEKQHJNAFKL-UHFFFAOYSA-N
XLogP13.84
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 513.84
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-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene with MolForge

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Related Compounds

2-[4-[10-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran;11,11-dimethyl-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene
CID 160587878
22,22-dimethyl-18-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10-oxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130211952
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
2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421149
2-[10-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 144583239
20,20-dimethyl-13-(10-naphthalen-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene
CID 123774656
20,20-dimethyl-13,27-bis(10-naphthalen-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene
CID 123980454
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58151301
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122425961
9,10-bis(9,9-dimethylfluoren-2-yl)anthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;2-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 161035826
2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421272
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427142

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The IUPAC name of 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (CID 130189303) is 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.
What is the SMILES notation for 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The canonical SMILES for 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is CC1(C)c2cc3ccccc3cc2-c2cc3oc4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4c3cc21.
What is the InChIKey of 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The InChIKey is VLDDEKQHJNAFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O/c1-49(2)43-26-31-14-4-3-13-30(31)24-39(43)40-28-46-42(27-44(40)49)41-25-32(22-23-45(41)50-46)47-35-17-7-9-19-37(35)48(38-20-10-8-18-36(38)47)34-21-11-15-29-12-5-6-16-33(29)34/h3-28H,1-2H3.
What are the key properties of 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene has a molecular weight of 636.79 g/mol, XLogP of 13.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 130189303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).