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

C20H21N5S — CID 1111986

IUPAC12,12,14,14-tetramethyl-4-phenyl-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(-c5ccccc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C20H21N5S/c1-19(2)10-13-14-17-22-16(12-8-6-5-7-9-12)23-25(17)11-21-18(14)26-15(13)20(3,4)24-19/h5-9,11,24H,10H2,1-4H3
InChIKeyPBSMXBGTYBTJBO-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.17
Rot. Bonds1

About 12,12,14,14-tetramethyl-4-phenyl-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-phenyl-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 1111986) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is 12,12,14,14-tetramethyl-4-phenyl-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-phenyl-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 CID1111986
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name12,12,14,14-tetramethyl-4-phenyl-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(-c5ccccc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C20H21N5S/c1-19(2)10-13-14-17-22-16(12-8-6-5-7-9-12)23-25(17)11-21-18(14)26-15(13)20(3,4)24-19/h5-9,11,24H,10H2,1-4H3
InChIKeyPBSMXBGTYBTJBO-UHFFFAOYSA-N
XLogP4.17
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12,12,14,14-tetramethyl-4-phenyl-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-phenyl-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-phenyl-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 1111986) is 12,12,14,14-tetramethyl-4-phenyl-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-phenyl-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-phenyl-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(-c5ccccc5)nc4c23)C(C)(C)N1.
What is the InChIKey of 12,12,14,14-tetramethyl-4-phenyl-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 PBSMXBGTYBTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-19(2)10-13-14-17-22-16(12-8-6-5-7-9-12)23-25(17)11-21-18(14)26-15(13)20(3,4)24-19/h5-9,11,24H,10H2,1-4H3.
What are the key properties of 12,12,14,14-tetramethyl-4-phenyl-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-phenyl-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 363.49 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,14,14-tetramethyl-4-phenyl-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 1111986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).