5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol

C38H21Cl3N12O — CID 136634245

IUPAC5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol
SMILESN#Cc1cncc(Cl)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.Oc1cc(Cl)cc(Cl)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C19H11Cl2N5O.C19H10ClN7/c20-9-6-12(21)15(14(27)7-9)19-25-16-10-3-5-22-8-13(10)24-18-11(17(16)26-19)2-1-4-23-18;20-13-8-23-7-10(6-21)15(13)19-26-16-11-3-5-22-9-14(11)25-18-12(17(16)27-19)2-1-4-24-18/h1-8,27H,(H,23,24)(H,25,26);1-5,7-9H,(H,24,25)(H,26,27)
InChIKeyRGGPNISORDJDAT-UHFFFAOYSA-N
MW768.03 g/mol
LogP9.45
Rot. Bonds2

About 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol

5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol (PubChem CID 136634245) has the molecular formula C38H21Cl3N12O and a molecular weight of 768.03 g/mol. Its IUPAC name is 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol.

Molecular Properties

Compound Name5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol
PubChem CID136634245
Molecular FormulaC38H21Cl3N12O
Molecular Weight768.03 g/mol
Exact Mass766.10
IUPAC Name5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol
SMILESN#Cc1cncc(Cl)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.Oc1cc(Cl)cc(Cl)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C19H11Cl2N5O.C19H10ClN7/c20-9-6-12(21)15(14(27)7-9)19-25-16-10-3-5-22-8-13(10)24-18-11(17(16)26-19)2-1-4-23-18;20-13-8-23-7-10(6-21)15(13)19-26-16-11-3-5-22-9-14(11)25-18-12(17(16)27-19)2-1-4-24-18/h1-8,27H,(H,23,24)(H,25,26);1-5,7-9H,(H,24,25)(H,26,27)
InChIKeyRGGPNISORDJDAT-UHFFFAOYSA-N
XLogP9.45
TPSA189.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.03
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol?
The IUPAC name of 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol (CID 136634245) is 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol.
What is the SMILES notation for 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol?
The canonical SMILES for 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol is N#Cc1cncc(Cl)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.Oc1cc(Cl)cc(Cl)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.
What is the InChIKey of 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol?
The InChIKey is RGGPNISORDJDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5O.C19H10ClN7/c20-9-6-12(21)15(14(27)7-9)19-25-16-10-3-5-22-8-13(10)24-18-11(17(16)26-19)2-1-4-23-18;20-13-8-23-7-10(6-21)15(13)19-26-16-11-3-5-22-9-14(11)25-18-12(17(16)27-19)2-1-4-24-18/h1-8,27H,(H,23,24)(H,25,26);1-5,7-9H,(H,24,25)(H,26,27).
What are the key properties of 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol?
5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol has a molecular weight of 768.03 g/mol, XLogP of 9.45, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)pyridine-3-carbonitrile;3,5-dichloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenol is sourced from PubChem (CID 136634245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).