5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

C26H18S — CID 158082870

IUPAC5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESC/C=C/c1ccc2c(c1)-c1c(c3ccccc3c3c1sc1ccccc13)C2
InChIInChI=1S/C26H18S/c1-2-7-16-12-13-17-15-22-18-8-3-4-9-19(18)24-20-10-5-6-11-23(20)27-26(24)25(22)21(17)14-16/h2-14H,15H2,1H3/b7-2+
InChIKeyGIFRGZFSGRKDPN-FARCUNLSSA-N
MW362.50 g/mol
LogP7.81
Rot. Bonds1

About 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (PubChem CID 158082870) has the molecular formula C26H18S and a molecular weight of 362.50 g/mol. Its IUPAC name is 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
PubChem CID158082870
Molecular FormulaC26H18S
Molecular Weight362.50 g/mol
Exact Mass362.11
IUPAC Name5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESC/C=C/c1ccc2c(c1)-c1c(c3ccccc3c3c1sc1ccccc13)C2
InChIInChI=1S/C26H18S/c1-2-7-16-12-13-17-15-22-18-8-3-4-9-19(18)24-20-10-5-6-11-23(20)27-26(24)25(22)21(17)14-16/h2-14H,15H2,1H3/b7-2+
InChIKeyGIFRGZFSGRKDPN-FARCUNLSSA-N
XLogP7.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

3-[(Z)-prop-1-enyl]-9H-fluorene
CID 173081579
7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene
CID 146554586
9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one
CID 101408170
2-dibenzothiophen-4-yl-4-phenyl-6-[8-[4-[(E)-prop-1-enyl]phenyl]-9H-fluoren-4-yl]-1,3,5-triazine
CID 142353368
5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
CID 163730206
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
28-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 157334144
9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 129193654
12H-fluoreno[2,1-b][1]benzothiole
CID 122434434
12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
CID 129194034
5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole
CID 11165166
(16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene
CID 130212871

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The IUPAC name of 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (CID 158082870) is 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The canonical SMILES for 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is C/C=C/c1ccc2c(c1)-c1c(c3ccccc3c3c1sc1ccccc13)C2.
What is the InChIKey of 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The InChIKey is GIFRGZFSGRKDPN-FARCUNLSSA-N. The full InChI is InChI=1S/C26H18S/c1-2-7-16-12-13-17-15-22-18-8-3-4-9-19(18)24-20-10-5-6-11-23(20)27-26(24)25(22)21(17)14-16/h2-14H,15H2,1H3/b7-2+.
What are the key properties of 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene has a molecular weight of 362.50 g/mol, XLogP of 7.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 158082870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).