12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C19H20N6S — CID 1002776

IUPAC12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(-c5ccncc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C19H20N6S/c1-18(2)9-12-13-16-22-15(11-5-7-20-8-6-11)23-25(16)10-21-17(13)26-14(12)19(3,4)24-18/h5-8,10,24H,9H2,1-4H3
InChIKeyQBHNRPDTODKNAZ-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.56
Rot. Bonds1

About 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 1002776) has the molecular formula C19H20N6S and a molecular weight of 364.48 g/mol. Its IUPAC name is 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID1002776
Molecular FormulaC19H20N6S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(-c5ccncc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C19H20N6S/c1-18(2)9-12-13-16-22-15(11-5-7-20-8-6-11)23-25(16)10-21-17(13)26-14(12)19(3,4)24-18/h5-8,10,24H,9H2,1-4H3
InChIKeyQBHNRPDTODKNAZ-UHFFFAOYSA-N
XLogP3.56
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 1002776) is 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC1(C)Cc2c(sc3ncn4nc(-c5ccncc5)nc4c23)C(C)(C)N1.
What is the InChIKey of 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is QBHNRPDTODKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S/c1-18(2)9-12-13-16-22-15(11-5-7-20-8-6-11)23-25(16)10-21-17(13)26-14(12)19(3,4)24-18/h5-8,10,24H,9H2,1-4H3.
What are the key properties of 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 364.48 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,14,14-tetramethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 1002776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).