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

C27H14ClNS — CID 11796365

IUPAC15-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
SMILESClc1nc2ccc3ccc4ccccc4c3c2c2c1sc1c3ccccc3ccc12
InChIInChI=1S/C27H14ClNS/c28-27-26-23(20-13-11-16-6-2-4-8-19(16)25(20)30-26)24-21(29-27)14-12-17-10-9-15-5-1-3-7-18(15)22(17)24/h1-14H
InChIKeyMMNYDWKMAUNPPE-UHFFFAOYSA-N
MW419.94 g/mol
LogP8.72
Rot. Bonds

About 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

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 (PubChem CID 11796365) has the molecular formula C27H14ClNS and a molecular weight of 419.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID11796365
Molecular FormulaC27H14ClNS
Molecular Weight419.94 g/mol
Exact Mass419.05
IUPAC Name15-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
SMILESClc1nc2ccc3ccc4ccccc4c3c2c2c1sc1c3ccccc3ccc12
InChIInChI=1S/C27H14ClNS/c28-27-26-23(20-13-11-16-6-2-4-8-19(16)25(20)30-26)24-21(29-27)14-12-17-10-9-15-5-1-3-7-18(15)22(17)24/h1-14H
InChIKeyMMNYDWKMAUNPPE-UHFFFAOYSA-N
XLogP8.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
13-thia-16-azaheptacyclo[15.12.0.02,14.03,12.06,11.020,29.021,26]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(29),21,23,25,27-tetradecaen-15-ylhydrazine
CID 10716756
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
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
6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene
CID 162397546
benzo[c]phenanthrene;chrysene
CID 161372898
1-ethyl-3-fluorobenzo[f]quinazoline
CID 145261461
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene
CID 101442580
5-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 177100588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1nc2ccc3ccc4ccccc4c3c2c2c1sc1c3ccccc3ccc12.
What is the InChIKey of 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?
The InChIKey is MMNYDWKMAUNPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14ClNS/c28-27-26-23(20-13-11-16-6-2-4-8-19(16)25(20)30-26)24-21(29-27)14-12-17-10-9-15-5-1-3-7-18(15)22(17)24/h1-14H.
What are the key properties of 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?
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 has a molecular weight of 419.94 g/mol, XLogP of 8.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11796365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).