1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran

C51H32OS — CID 130189975

IUPAC1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)ccc2-c2ccc3sc4cc5ccccc5cc4c3c21
InChIInChI=1S/C51H32OS/c1-51(2)41-27-31(22-23-32(41)37-24-25-44-49(50(37)51)40-26-29-12-3-4-13-30(29)28-45(40)53-44)46-33-14-5-7-16-35(33)47(36-17-8-6-15-34(36)46)39-19-11-21-43-48(39)38-18-9-10-20-42(38)52-43/h3-28H,1-2H3
InChIKeyFWAOOKXEGXXPFW-UHFFFAOYSA-N
MW692.88 g/mol
LogP15.05
Rot. Bonds2

About 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran

1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran (PubChem CID 130189975) has the molecular formula C51H32OS and a molecular weight of 692.88 g/mol. Its IUPAC name is 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran
PubChem CID130189975
Molecular FormulaC51H32OS
Molecular Weight692.88 g/mol
Exact Mass692.22
IUPAC Name1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)ccc2-c2ccc3sc4cc5ccccc5cc4c3c21
InChIInChI=1S/C51H32OS/c1-51(2)41-27-31(22-23-32(41)37-24-25-44-49(50(37)51)40-26-29-12-3-4-13-30(29)28-45(40)53-44)46-33-14-5-7-16-35(33)47(36-17-8-6-15-34(36)46)39-19-11-21-43-48(39)38-18-9-10-20-42(38)52-43/h3-28H,1-2H3
InChIKeyFWAOOKXEGXXPFW-UHFFFAOYSA-N
XLogP15.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran with MolForge

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Related Compounds

1-[10-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 129174040
12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
CID 122415734
1-[10-(11,11-dimethylbenzo[b]fluoren-2-yl)anthracen-9-yl]dibenzothiophene;bis(1-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]dibenzothiophene);1-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;1-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 165083193
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 130189871
7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran
CID 155007965
15,15-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-12-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130189691
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122425764
15,15-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130189943
6-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712257
4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265135
6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712084

Frequently Asked Questions

What is the IUPAC name of 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran (CID 130189975) is 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran is CC1(C)c2cc(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)ccc2-c2ccc3sc4cc5ccccc5cc4c3c21.
What is the InChIKey of 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is FWAOOKXEGXXPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32OS/c1-51(2)41-27-31(22-23-32(41)37-24-25-44-49(50(37)51)40-26-29-12-3-4-13-30(29)28-45(40)53-44)46-33-14-5-7-16-35(33)47(36-17-8-6-15-34(36)46)39-19-11-21-43-48(39)38-18-9-10-20-42(38)52-43/h3-28H,1-2H3.
What are the key properties of 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran?
1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 692.88 g/mol, XLogP of 15.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 130189975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).