3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran

C37H22OS — CID 164998008

IUPAC3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran
SMILESCC1(C)c2cccc3c2-c2c1ccc1c(-c4ccc5c(c4)oc4ccccc45)cc4sc5cccc-3c5c4c21
InChIInChI=1S/C37H22OS/c1-37(2)26-10-5-8-22-23-9-6-12-30-33(23)36-31(39-30)18-25(24-15-16-27(37)35(32(22)26)34(24)36)19-13-14-21-20-7-3-4-11-28(20)38-29(21)17-19/h3-18H,1-2H3
InChIKeyPYJXVXXSVVJOBY-UHFFFAOYSA-N
MW514.65 g/mol
LogP11.06
Rot. Bonds1

About 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran

3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran (PubChem CID 164998008) has the molecular formula C37H22OS and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran.

Molecular Properties

Compound Name3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran
PubChem CID164998008
Molecular FormulaC37H22OS
Molecular Weight514.65 g/mol
Exact Mass514.14
IUPAC Name3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran
SMILESCC1(C)c2cccc3c2-c2c1ccc1c(-c4ccc5c(c4)oc4ccccc45)cc4sc5cccc-3c5c4c21
InChIInChI=1S/C37H22OS/c1-37(2)26-10-5-8-22-23-9-6-12-30-33(23)36-31(39-30)18-25(24-15-16-27(37)35(32(22)26)34(24)36)19-13-14-21-20-7-3-4-11-28(20)38-29(21)17-19/h3-18H,1-2H3
InChIKeyPYJXVXXSVVJOBY-UHFFFAOYSA-N
XLogP11.06
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran with MolForge

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Related Compounds

N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 165017896
N-[4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-14-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 165017897
12-dibenzothiophen-2-yl-9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene;N-[3-(17,17-dimethyl-9-oxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaen-20-yl)phenyl]-N-phenyldibenzofuran-3-amine;17,17-dimethyl-12-[2-(2-phenylphenyl)phenyl]-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene;4-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)-N,N-diphenylaniline;N-[3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-phenylphenanthren-2-amine;N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-phenyldibenzofuran-3-amine;21-(3-phenylphenyl)-9-oxa-17-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 165107526
N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 164986392
N-dibenzofuran-2-yl-N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]dibenzofuran-3-amine
CID 164972498
1-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907201
3-[10-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)anthracen-9-yl]dibenzofuran
CID 122426220
2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681114
5-[10-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)anthracen-9-yl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314420
1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran
CID 169035291
3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
CID 177298306
3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran
CID 122426185

Frequently Asked Questions

What is the IUPAC name of 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran?
The IUPAC name of 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran (CID 164998008) is 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran.
What is the SMILES notation for 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran?
The canonical SMILES for 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran is CC1(C)c2cccc3c2-c2c1ccc1c(-c4ccc5c(c4)oc4ccccc45)cc4sc5cccc-3c5c4c21.
What is the InChIKey of 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran?
The InChIKey is PYJXVXXSVVJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22OS/c1-37(2)26-10-5-8-22-23-9-6-12-30-33(23)36-31(39-30)18-25(24-15-16-27(37)35(32(22)26)34(24)36)19-13-14-21-20-7-3-4-11-28(20)38-29(21)17-19/h3-18H,1-2H3.
What are the key properties of 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran?
3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran has a molecular weight of 514.65 g/mol, XLogP of 11.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(17,17-dimethyl-9-thiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)dibenzofuran is sourced from PubChem (CID 164998008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).