18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C47H33N3S — CID 164837284

About 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 164837284) has the molecular formula C47H33N3S and a molecular weight of 671.87 g/mol. Its IUPAC name is 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
• PubChem CID: 164837284
• Molecular Formula: C47H33N3S
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.24
• IUPAC Name: 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
• SMILES: CC1(C)c2ccccc2N(c2cc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c2c1c1ccccc1c1c2sc2ccccc21
• InChI: InChI=1S/C47H33N3S/c1-47(2)37-25-12-13-26-39(37)50(44-43(47)35-23-10-9-22-34(35)42-36-24-11-14-27-40(36)51-45(42)44)41-29-38(31-18-7-4-8-19-31)48-46(49-41)33-21-15-20-32(28-33)30-16-5-3-6-17-30/h3-29H,1-2H3
• InChIKey: LDBJTXIPILDIAH-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The IUPAC name of 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 164837284) is 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The canonical SMILES for 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2N(c2cc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c2c1c1ccccc1c1c2sc2ccccc21.

What is the InChIKey of 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The InChIKey is LDBJTXIPILDIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3S/c1-47(2)37-25-12-13-26-39(37)50(44-43(47)35-23-10-9-22-34(35)42-36-24-11-14-27-40(36)51-45(42)44)41-29-38(31-18-7-4-8-19-31)48-46(49-41)33-21-15-20-32(28-33)30-16-5-3-6-17-30/h3-29H,1-2H3.

What are the key properties of 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 671.87 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164837284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).