5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene

C27H16S — CID 139338731

IUPAC5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene
SMILESCc1csc2cc3c(cc12)-c1cc2c4ccccc4ccc2c2cccc-3c12
InChIInChI=1S/C27H16S/c1-15-14-28-26-13-24-20-8-4-7-19-18-10-9-16-5-2-3-6-17(16)22(18)12-25(27(19)20)23(24)11-21(15)26/h2-14H,1H3
InChIKeyUZRFBAUCEHSZNT-UHFFFAOYSA-N
MW372.49 g/mol
LogP8.32
Rot. Bonds

About 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene

5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene (PubChem CID 139338731) has the molecular formula C27H16S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene
PubChem CID139338731
Molecular FormulaC27H16S
Molecular Weight372.49 g/mol
Exact Mass372.10
IUPAC Name5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene
SMILESCc1csc2cc3c(cc12)-c1cc2c4ccccc4ccc2c2cccc-3c12
InChIInChI=1S/C27H16S/c1-15-14-28-26-13-24-20-8-4-7-19-18-10-9-16-5-2-3-6-17(16)22(18)12-25(27(19)20)23(24)11-21(15)26/h2-14H,1H3
InChIKeyUZRFBAUCEHSZNT-UHFFFAOYSA-N
XLogP8.32
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 ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 139338752
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454218
6-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454235
1-(2-methylphenyl)picene
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3-methylbenzo[f][1]benzothiole
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pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
CID 59171863
4-[12-(6-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)chrysen-6-yl]hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene
CID 59330314
7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
CID 89280620
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene;hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene;pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene;triphenylene
CID 159976074
heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
CID 88894255

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene?
The IUPAC name of 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene (CID 139338731) is 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene is Cc1csc2cc3c(cc12)-c1cc2c4ccccc4ccc2c2cccc-3c12.
What is the InChIKey of 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene?
The InChIKey is UZRFBAUCEHSZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16S/c1-15-14-28-26-13-24-20-8-4-7-19-18-10-9-16-5-2-3-6-17(16)22(18)12-25(27(19)20)23(24)11-21(15)26/h2-14H,1H3.
What are the key properties of 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene?
5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene has a molecular weight of 372.49 g/mol, XLogP of 8.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 139338731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).