12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene

C54H34N4 — CID 163838066

About 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene

12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene (PubChem CID 163838066) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

• Compound Name: 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
• PubChem CID: 163838066
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccc8c(c7ccc6c54)c4ccccc4n8-c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C54H34N4/c1-4-14-35(15-5-1)47-34-48(36-16-6-2-7-17-36)56-54(55-47)37-24-26-39(27-25-37)58-49-22-12-10-20-42(49)45-30-28-41-40-32-33-51-52(43(40)29-31-44(41)53(45)58)46-21-11-13-23-50(46)57(51)38-18-8-3-9-19-38/h1-34H
• InChIKey: OJNIBZGGZYIEEZ-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene?

The IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene (CID 163838066) is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene.

What is the SMILES notation for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene?

The canonical SMILES for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccc8c(c7ccc6c54)c4ccccc4n8-c4ccccc4)cc3)n2)cc1.

What is the InChIKey of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene?

The InChIKey is OJNIBZGGZYIEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-4-14-35(15-5-1)47-34-48(36-16-6-2-7-17-36)56-54(55-47)37-24-26-39(27-25-37)58-49-22-12-10-20-42(49)45-30-28-41-40-32-33-51-52(43(40)29-31-44(41)53(45)58)46-21-11-13-23-50(46)57(51)38-18-8-3-9-19-38/h1-34H.

What are the key properties of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene?

12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene has a molecular weight of 738.89 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 163838066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).