11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

C49H35N3S — CID 148544162

About 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (PubChem CID 148544162) has the molecular formula C49H35N3S and a molecular weight of 697.91 g/mol. Its IUPAC name is 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
• PubChem CID: 148544162
• Molecular Formula: C49H35N3S
• Molecular Weight: 697.91 g/mol
• Exact Mass: 697.26
• IUPAC Name: 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)sc1cc2c(cc13)c1ccccc1n2-c1ccc(-c2nc(C3=CCCC=C3)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C49H35N3S/c1-49(2)40-19-11-9-17-34(40)36-25-38-39-26-37-35-18-10-12-20-44(35)52(45(37)29-47(39)53-46(38)27-41(36)49)33-23-21-32(22-24-33)48-50-42(30-13-5-3-6-14-30)28-43(51-48)31-15-7-4-8-16-31/h3,5-7,9-29H,4,8H2,1-2H3
• InChIKey: MSTSUFZFNDGMSZ-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.91
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

The IUPAC name of 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (CID 148544162) is 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.

What is the SMILES notation for 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

The canonical SMILES for 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is CC1(C)c2ccccc2-c2cc3c(cc21)sc1cc2c(cc13)c1ccccc1n2-c1ccc(-c2nc(C3=CCCC=C3)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

The InChIKey is MSTSUFZFNDGMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3S/c1-49(2)40-19-11-9-17-34(40)36-25-38-39-26-37-35-18-10-12-20-44(35)52(45(37)29-47(39)53-46(38)27-41(36)49)33-23-21-32(22-24-33)48-50-42(30-13-5-3-6-14-30)28-43(51-48)31-15-7-4-8-16-31/h3,5-7,9-29H,4,8H2,1-2H3.

What are the key properties of 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene has a molecular weight of 697.91 g/mol, XLogP of 13.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 148544162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).