1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

C34H28N2S — CID 59793417

IUPAC1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCC12CCC(c3nc4c(-c5ccc6ccccc6c5)sc(-c5ccc6ccccc6c5)c4nc31)C2(C)C
InChIInChI=1S/C34H28N2S/c1-33(2)26-16-17-34(33,3)32-27(26)35-28-29(36-32)31(25-15-13-21-9-5-7-11-23(21)19-25)37-30(28)24-14-12-20-8-4-6-10-22(20)18-24/h4-15,18-19,26H,16-17H2,1-3H3
InChIKeyVSKIQJYFYWYCAL-UHFFFAOYSA-N
MW496.68 g/mol
LogP9.51
Rot. Bonds2

About 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (PubChem CID 59793417) has the molecular formula C34H28N2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.

Molecular Properties

Compound Name1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
PubChem CID59793417
Molecular FormulaC34H28N2S
Molecular Weight496.68 g/mol
Exact Mass496.20
IUPAC Name1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCC12CCC(c3nc4c(-c5ccc6ccccc6c5)sc(-c5ccc6ccccc6c5)c4nc31)C2(C)C
InChIInChI=1S/C34H28N2S/c1-33(2)26-16-17-34(33,3)32-27(26)35-28-29(36-32)31(25-15-13-21-9-5-7-11-23(21)19-25)37-30(28)24-14-12-20-8-4-6-10-22(20)18-24/h4-15,18-19,26H,16-17H2,1-3H3
InChIKeyVSKIQJYFYWYCAL-UHFFFAOYSA-N
XLogP9.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The IUPAC name of 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (CID 59793417) is 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.
What is the SMILES notation for 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The canonical SMILES for 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is CC12CCC(c3nc4c(-c5ccc6ccccc6c5)sc(-c5ccc6ccccc6c5)c4nc31)C2(C)C.
What is the InChIKey of 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The InChIKey is VSKIQJYFYWYCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2S/c1-33(2)26-16-17-34(33,3)32-27(26)35-28-29(36-32)31(25-15-13-21-9-5-7-11-23(21)19-25)37-30(28)24-14-12-20-8-4-6-10-22(20)18-24/h4-15,18-19,26H,16-17H2,1-3H3.
What are the key properties of 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene has a molecular weight of 496.68 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14,14-trimethyl-5,7-dinaphthalen-2-yl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is sourced from PubChem (CID 59793417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).