5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene

C33H42N2S — CID 77431346

IUPAC5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene
SMILESCC1(C)c2ccccc2N(c2ccccc2)C2CC3SC4CCCC5C6CCCCC6N(C3CC21)C45
InChIInChI=1S/C33H42N2S/c1-33(2)24-15-7-9-17-27(24)34(21-11-4-3-5-12-21)28-20-31-29(19-25(28)33)35-26-16-8-6-13-22(26)23-14-10-18-30(36-31)32(23)35/h3-5,7,9,11-12,15,17,22-23,25-26,28-32H,6,8,10,13-14,16,18-20H2,1-2H3
InChIKeyOHGDHXGJSLRMLR-UHFFFAOYSA-N
MW498.78 g/mol
LogP7.79
Rot. Bonds1

About 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene

5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene (PubChem CID 77431346) has the molecular formula C33H42N2S and a molecular weight of 498.78 g/mol. Its IUPAC name is 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene.

Molecular Properties

Compound Name5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene
PubChem CID77431346
Molecular FormulaC33H42N2S
Molecular Weight498.78 g/mol
Exact Mass498.31
IUPAC Name5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene
SMILESCC1(C)c2ccccc2N(c2ccccc2)C2CC3SC4CCCC5C6CCCCC6N(C3CC21)C45
InChIInChI=1S/C33H42N2S/c1-33(2)24-15-7-9-17-27(24)34(21-11-4-3-5-12-21)28-20-31-29(19-25(28)33)35-26-16-8-6-13-22(26)23-14-10-18-30(36-31)32(23)35/h3-5,7,9,11-12,15,17,22-23,25-26,28-32H,6,8,10,13-14,16,18-20H2,1-2H3
InChIKeyOHGDHXGJSLRMLR-UHFFFAOYSA-N
XLogP7.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene?
The IUPAC name of 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene (CID 77431346) is 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene.
What is the SMILES notation for 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene?
The canonical SMILES for 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene is CC1(C)c2ccccc2N(c2ccccc2)C2CC3SC4CCCC5C6CCCCC6N(C3CC21)C45.
What is the InChIKey of 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene?
The InChIKey is OHGDHXGJSLRMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2S/c1-33(2)24-15-7-9-17-27(24)34(21-11-4-3-5-12-21)28-20-31-29(19-25(28)33)35-26-16-8-6-13-22(26)23-14-10-18-30(36-31)32(23)35/h3-5,7,9,11-12,15,17,22-23,25-26,28-32H,6,8,10,13-14,16,18-20H2,1-2H3.
What are the key properties of 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene?
5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene has a molecular weight of 498.78 g/mol, XLogP of 7.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-12-phenyl-16-thia-1,12-diazaheptacyclo[15.10.1.02,15.04,13.06,11.021,28.022,27]octacosa-6,8,10-triene is sourced from PubChem (CID 77431346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).