20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene

C41H24O2S — CID 140797629

IUPAC20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene
SMILESC1=CC2=S(C=C1)Oc1c2ccc2cc3oc4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4c3cc12
InChIInChI=1S/C41H24O2S/c1-2-10-25(11-3-1)39-28-12-4-6-14-30(28)40(31-15-7-5-13-29(31)39)27-18-20-36-34(22-27)35-24-33-26(23-37(35)42-36)17-19-32-38-16-8-9-21-44(38)43-41(32)33/h1-24H
InChIKeyMMOJHYAGDDBRMA-UHFFFAOYSA-N
MW580.71 g/mol
LogP11.56
Rot. Bonds2

About 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene

20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene (PubChem CID 140797629) has the molecular formula C41H24O2S and a molecular weight of 580.71 g/mol. Its IUPAC name is 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene
PubChem CID140797629
Molecular FormulaC41H24O2S
Molecular Weight580.71 g/mol
Exact Mass580.15
IUPAC Name20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene
SMILESC1=CC2=S(C=C1)Oc1c2ccc2cc3oc4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4c3cc12
InChIInChI=1S/C41H24O2S/c1-2-10-25(11-3-1)39-28-12-4-6-14-30(28)40(31-15-7-5-13-29(31)39)27-18-20-36-34(22-27)35-24-33-26(23-37(35)42-36)17-19-32-38-16-8-9-21-44(38)43-41(32)33/h1-24H
InChIKeyMMOJHYAGDDBRMA-UHFFFAOYSA-N
XLogP11.56
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene with MolForge

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Related Compounds

20-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,16-dioxahexacyclo[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 130213581
CID 165025337
CID 165025337
19-(10-phenylanthracen-9-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 146460952
2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 146606986
2-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 90433351
2-(3,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 118402744
6-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122415794
2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 135208803
20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene;18-(10-phenylanthracen-9-yl)-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),18,20-decaene;11-(10-phenylanthracen-9-yl)-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene;18-(10-phenylanthracen-9-yl)-22-oxa-3-thiahexacyclo[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;20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[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;20-(10-phenylanthracen-9-yl)-16-oxa-9-thiahexacyclo[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;6-(10-phenyl-2,3-dihydroanthracen-9-yl)-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 163891652
2-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 160681067
6-[3-(10-phenylanthracen-9-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122415782
7-[7-(10-phenylanthracen-9-yl)dibenzofuran-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122415848

Frequently Asked Questions

What is the IUPAC name of 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene?
The IUPAC name of 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene (CID 140797629) is 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene?
The canonical SMILES for 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene is C1=CC2=S(C=C1)Oc1c2ccc2cc3oc4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4c3cc12.
What is the InChIKey of 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene?
The InChIKey is MMOJHYAGDDBRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24O2S/c1-2-10-25(11-3-1)39-28-12-4-6-14-30(28)40(31-15-7-5-13-29(31)39)27-18-20-36-34(22-27)35-24-33-26(23-37(35)42-36)17-19-32-38-16-8-9-21-44(38)43-41(32)33/h1-24H.
What are the key properties of 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene?
20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene has a molecular weight of 580.71 g/mol, XLogP of 11.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(10-phenylanthracen-9-yl)-3,16-dioxa-4λ4-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 140797629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).