18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene

C50H35N3 — CID 134266229

About 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene

18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene (PubChem CID 134266229) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene
• PubChem CID: 134266229
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4c(c5c(cc4c21)c1ccccc1n5-c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C=CC3
• InChI: InChI=1S/C50H35N3/c1-50(2)42-22-11-9-19-36(42)39-28-34-18-13-21-38-46(34)41(47(39)50)29-40-37-20-10-12-23-45(37)53(48(38)40)35-26-24-33(25-27-35)49-51-43(31-14-5-3-6-15-31)30-44(52-49)32-16-7-4-8-17-32/h3-17,19-30H,18H2,1-2H3
• InChIKey: KSPRSMIDHGWIHM-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene?

The IUPAC name of 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene (CID 134266229) is 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene.

What is the SMILES notation for 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene?

The canonical SMILES for 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene is CC1(C)c2ccccc2-c2cc3c4c(c5c(cc4c21)c1ccccc1n5-c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C=CC3.

What is the InChIKey of 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene?

The InChIKey is KSPRSMIDHGWIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)42-22-11-9-19-36(42)39-28-34-18-13-21-38-46(34)41(47(39)50)29-40-37-20-10-12-23-45(37)53(48(38)40)35-26-24-33(25-27-35)49-51-43(31-14-5-3-6-15-31)30-44(52-49)32-16-7-4-8-17-32/h3-17,19-30H,18H2,1-2H3.

What are the key properties of 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene?

18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene has a molecular weight of 677.85 g/mol, XLogP of 12.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,3-dimethyl-18-azaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,24]heptacosa-1(27),2(10),4,6,8,11,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 134266229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).