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

C27H16S — CID 160770648

IUPAC11-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
SMILESc1ccc2cc3c(cc2c1)Cc1cc2c(ccc4sc5ccccc5c42)cc1-3
InChIInChI=1S/C27H16S/c1-2-6-17-13-22-19(11-16(17)5-1)12-20-15-24-18(14-23(20)22)9-10-26-27(24)21-7-3-4-8-25(21)28-26/h1-11,13-15H,12H2
InChIKeyKVJCTKXSVPJMQP-UHFFFAOYSA-N
MW372.49 g/mol
LogP7.93
Rot. Bonds

About 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

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 (PubChem CID 160770648) has the molecular formula C27H16S and a molecular weight of 372.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID160770648
Molecular FormulaC27H16S
Molecular Weight372.49 g/mol
Exact Mass372.10
IUPAC Name11-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
SMILESc1ccc2cc3c(cc2c1)Cc1cc2c(ccc4sc5ccccc5c42)cc1-3
InChIInChI=1S/C27H16S/c1-2-6-17-13-22-19(11-16(17)5-1)12-20-15-24-18(14-23(20)22)9-10-26-27(24)21-7-3-4-8-25(21)28-26/h1-11,13-15H,12H2
InChIKeyKVJCTKXSVPJMQP-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 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 with MolForge

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Related Compounds

3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
11-thia-28-azaheptacyclo[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 126621727
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562
17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117299
18-(10-naphthalen-1-ylanthracen-9-yl)-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163504489
10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
18-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186419
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427490
anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 157135839
16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130186309
18-anthracen-9-yl-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130212682
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(cc2c1)Cc1cc2c(ccc4sc5ccccc5c42)cc1-3.
What is the InChIKey of 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?
The InChIKey is KVJCTKXSVPJMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16S/c1-2-6-17-13-22-19(11-16(17)5-1)12-20-15-24-18(14-23(20)22)9-10-26-27(24)21-7-3-4-8-25(21)28-26/h1-11,13-15H,12H2.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 160770648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).