13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene

C27H16S — CID 158729124

IUPAC13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc2cc3c(cc2c1)sc1ccc2c(c13)Cc1ccc3ccccc3c1-2
InChIInChI=1S/C27H16S/c1-2-7-18-15-25-23(13-17(18)6-1)27-22-14-19-10-9-16-5-3-4-8-20(16)26(19)21(22)11-12-24(27)28-25/h1-13,15H,14H2
InChIKeyDDVJTTSMWDDRQP-UHFFFAOYSA-N
MW372.49 g/mol
LogP7.93
Rot. Bonds

About 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene

13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 158729124) has the molecular formula C27H16S and a molecular weight of 372.49 g/mol. Its IUPAC name is 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID158729124
Molecular FormulaC27H16S
Molecular Weight372.49 g/mol
Exact Mass372.10
IUPAC Name13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc2cc3c(cc2c1)sc1ccc2c(c13)Cc1ccc3ccccc3c1-2
InChIInChI=1S/C27H16S/c1-2-7-18-15-25-23(13-17(18)6-1)27-22-14-19-10-9-16-5-3-4-8-20(16)26(19)21(22)11-12-24(27)28-25/h1-13,15H,14H2
InChIKeyDDVJTTSMWDDRQP-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 159117646
8,9-dimethyl-7H-benzo[c]fluorene
CID 159520619
28-thiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene
CID 161448851
12H-fluoreno[2,1-b][1]benzothiole
CID 122434434
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
11-thiaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 160770648
28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
CID 158655938
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 130452515
13,15-dimethyl-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 4558435
26-[8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzothiophen-2-yl]-13-thiaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene
CID 164741774
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684

Frequently Asked Questions

What is the IUPAC name of 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 158729124) is 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene is c1ccc2cc3c(cc2c1)sc1ccc2c(c13)Cc1ccc3ccccc3c1-2.
What is the InChIKey of 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is DDVJTTSMWDDRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16S/c1-2-7-18-15-25-23(13-17(18)6-1)27-22-14-19-10-9-16-5-3-4-8-20(16)26(19)21(22)11-12-24(27)28-25/h1-13,15H,14H2.
What are the key properties of 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene?
13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 372.49 g/mol, XLogP of 7.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 158729124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).