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

C27H17N3S — CID 10716756

IUPAC13-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
SMILESNNc1nc2ccc3c4ccccc4ccc3c2c2c1sc1c3ccccc3ccc12
InChIInChI=1S/C27H17N3S/c28-30-27-26-24(21-12-10-16-6-2-4-8-18(16)25(21)31-26)23-20-11-9-15-5-1-3-7-17(15)19(20)13-14-22(23)29-27/h1-14H,28H2,(H,29,30)
InChIKeyXAVUDDWZWFNJRM-UHFFFAOYSA-N
MW415.52 g/mol
LogP7.35
Rot. Bonds1

About 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

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 (PubChem CID 10716756) has the molecular formula C27H17N3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID10716756
Molecular FormulaC27H17N3S
Molecular Weight415.52 g/mol
Exact Mass415.11
IUPAC Name13-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
SMILESNNc1nc2ccc3c4ccccc4ccc3c2c2c1sc1c3ccccc3ccc12
InChIInChI=1S/C27H17N3S/c28-30-27-26-24(21-12-10-16-6-2-4-8-18(16)25(21)31-26)23-20-11-9-15-5-1-3-7-17(15)19(20)13-14-22(23)29-27/h1-14H,28H2,(H,29,30)
InChIKeyXAVUDDWZWFNJRM-UHFFFAOYSA-N
XLogP7.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 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
chrysene;iron
CID 157379031
benzo[c]phenanthrene;chrysene
CID 161372898
phenanthro[1,2-g][1,2]benzothiazole
CID 162767558
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188999
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
ethene;picene
CID 175286520
benzo[e]pyrene;phenazine
CID 174928113
9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 156865196
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
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NNc1nc2ccc3c4ccccc4ccc3c2c2c1sc1c3ccccc3ccc12.
What is the InChIKey of 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?
The InChIKey is XAVUDDWZWFNJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3S/c28-30-27-26-24(21-12-10-16-6-2-4-8-18(16)25(21)31-26)23-20-11-9-15-5-1-3-7-17(15)19(20)13-14-22(23)29-27/h1-14H,28H2,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 415.52 g/mol, XLogP of 7.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10716756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).