13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene

C21H10ClNS2 — CID 171987141

IUPAC13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene
SMILESClc1nc2ccc3ccccc3c2c2c1sc1c3ccccc3sc12
InChIInChI=1S/C21H10ClNS2/c22-21-20-17(19-18(25-20)13-7-3-4-8-15(13)24-19)16-12-6-2-1-5-11(12)9-10-14(16)23-21/h1-10H
InChIKeyZTFJWVVJRYNVRL-UHFFFAOYSA-N
MW375.91 g/mol
LogP7.62
Rot. Bonds

About 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene

13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene (PubChem CID 171987141) has the molecular formula C21H10ClNS2 and a molecular weight of 375.91 g/mol. Its IUPAC name is 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene
PubChem CID171987141
Molecular FormulaC21H10ClNS2
Molecular Weight375.91 g/mol
Exact Mass374.99
IUPAC Name13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene
SMILESClc1nc2ccc3ccccc3c2c2c1sc1c3ccccc3sc12
InChIInChI=1S/C21H10ClNS2/c22-21-20-17(19-18(25-20)13-7-3-4-8-15(13)24-19)16-12-6-2-1-5-11(12)9-10-14(16)23-21/h1-10H
InChIKeyZTFJWVVJRYNVRL-UHFFFAOYSA-N
XLogP7.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.91
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene with MolForge

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Related Compounds

14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene
CID 10093563
15-chloro-13-thia-16-azaheptacyclo[15.12.0.02,14.03,12.06,11.020,29.023,28]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(29),21,23,25,27-tetradecaene
CID 11796365
15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol
CID 122516730
15-chloro-3-thia-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 126702471
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 162703329
12-chloro-[1]benzothiolo[2,3-i]phenanthridine
CID 145067213
11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 146489087
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
11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790987
24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126701981
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
11-chloronaphtho[2,1-b][1]benzothiole
CID 166503443

Frequently Asked Questions

What is the IUPAC name of 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene?
The IUPAC name of 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene (CID 171987141) is 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene.
What is the SMILES notation for 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene?
The canonical SMILES for 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene is Clc1nc2ccc3ccccc3c2c2c1sc1c3ccccc3sc12.
What is the InChIKey of 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene?
The InChIKey is ZTFJWVVJRYNVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClNS2/c22-21-20-17(19-18(25-20)13-7-3-4-8-15(13)24-19)16-12-6-2-1-5-11(12)9-10-14(16)23-21/h1-10H.
What are the key properties of 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene?
13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene has a molecular weight of 375.91 g/mol, XLogP of 7.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene is sourced from PubChem (CID 171987141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).