5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

C30H18O2S2 — CID 102424305

IUPAC5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
SMILESCc1ccc(-c2ccc3ccc4oc5c(-c6ccc(C)s6)ccc6ccc7oc2c3c4-c7c65)s1
InChIInChI=1S/C30H18O2S2/c1-15-3-13-23(33-15)19-9-5-17-7-12-22-27-25(17)29(19)31-21-11-8-18-6-10-20(24-14-4-16(2)34-24)30(32-22)26(18)28(21)27/h3-14H,1-2H3
InChIKeyBSSRVCAMUAVESN-UHFFFAOYSA-N
MW474.61 g/mol
LogP10.10
Rot. Bonds2

About 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (PubChem CID 102424305) has the molecular formula C30H18O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
PubChem CID102424305
Molecular FormulaC30H18O2S2
Molecular Weight474.61 g/mol
Exact Mass474.07
IUPAC Name5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
SMILESCc1ccc(-c2ccc3ccc4oc5c(-c6ccc(C)s6)ccc6ccc7oc2c3c4-c7c65)s1
InChIInChI=1S/C30H18O2S2/c1-15-3-13-23(33-15)19-9-5-17-7-12-22-27-25(17)29(19)31-21-11-8-18-6-10-20(24-14-4-16(2)34-24)30(32-22)26(18)28(21)27/h3-14H,1-2H3
InChIKeyBSSRVCAMUAVESN-UHFFFAOYSA-N
XLogP10.10
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-naphthalen-1-yl-14-[(14-naphthalen-1-yl-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)oxy]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
CID 59147686
6,8-bis(5-methylthiophen-2-yl)chromen-2-one
CID 58882746
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
2-methyl-5-[5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]naphthalen-1-yl]thiophen-2-yl]thiophene
CID 102203513
4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole
CID 140616520
6-(5-methylthiophen-2-yl)-2-[6-(5-methylthiophen-2-yl)furo[3,2-f][1]benzofuran-2-yl]furo[3,2-f][1]benzofuran
CID 145031011
5-(5-methylthiophen-2-yl)-17-phenyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 144608299
10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 59147754
2-(5-methylthiophen-2-yl)-1-benzofuran
CID 24744243
4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 169075394
5-methyl-7-(5-methylthiophen-2-yl)-2,3-dihydro-1-benzofuran
CID 23543547
2-chloro-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 114770890

Frequently Asked Questions

What is the IUPAC name of 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The IUPAC name of 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (CID 102424305) is 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.
What is the SMILES notation for 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The canonical SMILES for 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is Cc1ccc(-c2ccc3ccc4oc5c(-c6ccc(C)s6)ccc6ccc7oc2c3c4-c7c65)s1.
What is the InChIKey of 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The InChIKey is BSSRVCAMUAVESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O2S2/c1-15-3-13-23(33-15)19-9-5-17-7-12-22-27-25(17)29(19)31-21-11-8-18-6-10-20(24-14-4-16(2)34-24)30(32-22)26(18)28(21)27/h3-14H,1-2H3.
What are the key properties of 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene has a molecular weight of 474.61 g/mol, XLogP of 10.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is sourced from PubChem (CID 102424305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).