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

C28H16S — CID 13409695

IUPAC10-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
SMILESc1ccc2c(c1)sc1ccc3ccc4c5ccccc5c5ccccc5c4c3c12
InChIInChI=1S/C28H16S/c1-2-9-20-18(7-1)19-8-3-4-10-21(19)27-22(20)15-13-17-14-16-25-28(26(17)27)23-11-5-6-12-24(23)29-25/h1-16H
InChIKeyTXABHYRGWNMQGL-UHFFFAOYSA-N
MW384.50 g/mol
LogP8.67
Rot. Bonds

About 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

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 (PubChem CID 13409695) has the molecular formula C28H16S and a molecular weight of 384.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID13409695
Molecular FormulaC28H16S
Molecular Weight384.50 g/mol
Exact Mass384.10
IUPAC Name10-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
SMILESc1ccc2c(c1)sc1ccc3ccc4c5ccccc5c5ccccc5c4c3c12
InChIInChI=1S/C28H16S/c1-2-9-20-18(7-1)19-8-3-4-10-21(19)27-22(20)15-13-17-14-16-25-28(26(17)27)23-11-5-6-12-24(23)29-25/h1-16H
InChIKeyTXABHYRGWNMQGL-UHFFFAOYSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
1-bromonaphtho[2,1-b][1]benzothiole
CID 142294349
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
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130212924
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065
2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine
CID 164721675
2,4-diphenyl-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)pyrimidine
CID 153002638
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran
CID 164741765
10-(6-phenylpyren-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 154600322
6-N,6-N,20-N,20-N-tetraphenyl-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18(23),19,21-undecaene-6,20-diamine
CID 163713903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1ccc3ccc4c5ccccc5c5ccccc5c4c3c12.
What is the InChIKey of 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?
The InChIKey is TXABHYRGWNMQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16S/c1-2-9-20-18(7-1)19-8-3-4-10-21(19)27-22(20)15-13-17-14-16-25-28(26(17)27)23-11-5-6-12-24(23)29-25/h1-16H.
What are the key properties of 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?
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 has a molecular weight of 384.50 g/mol, XLogP of 8.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 13409695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).