28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]

C54H39N3 — CID 154962842

About 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]

28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] (PubChem CID 154962842) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane].

Molecular Properties

• Compound Name: 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
• PubChem CID: 154962842
• Molecular Formula: C54H39N3
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.31
• IUPAC Name: 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
• SMILES: c1ccc(-c2cc(-c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6c6c(c54)C4(CCCCC4)c4ccccc4-6)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C54H39N3/c1-4-18-36(19-5-1)45-34-46(56-53(55-45)37-20-6-2-7-21-37)38-22-16-23-39(33-38)57-47-30-29-35-17-8-9-24-40(35)49(47)50-42-26-11-10-25-41(42)48-43-27-12-13-28-44(43)54(51(48)52(50)57)31-14-3-15-32-54/h1-2,4-13,16-30,33-34H,3,14-15,31-32H2
• InChIKey: ARKBQCAFZAIWMT-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?

The IUPAC name of 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] (CID 154962842) is 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane].

What is the SMILES notation for 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?

The canonical SMILES for 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] is c1ccc(-c2cc(-c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6c6c(c54)C4(CCCCC4)c4ccccc4-6)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?

The InChIKey is ARKBQCAFZAIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-4-18-36(19-5-1)45-34-46(56-53(55-45)37-20-6-2-7-21-37)38-22-16-23-39(33-38)57-47-30-29-35-17-8-9-24-40(35)49(47)50-42-26-11-10-25-41(42)48-43-27-12-13-28-44(43)54(51(48)52(50)57)31-14-3-15-32-54/h1-2,4-13,16-30,33-34H,3,14-15,31-32H2.

What are the key properties of 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?

28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] has a molecular weight of 729.93 g/mol, XLogP of 14.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] is sourced from PubChem (CID 154962842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).