18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene

C49H31N5 — CID 118667484

About 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene

18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene (PubChem CID 118667484) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene.

Molecular Properties

• Compound Name: 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
• PubChem CID: 118667484
• Molecular Formula: C49H31N5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.26
• IUPAC Name: 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
• SMILES: C=Cc1c(C=C)c2c(c3ccccc3n2-c2nc(-c3ccccc3)c3ncccc3n2)c2c1c1ccccc1c1c2c2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C49H31N5/c1-3-32-33(4-2)47-42(37-25-14-16-28-40(37)54(47)49-51-38-26-17-29-50-46(38)45(52-49)30-18-7-5-8-19-30)44-41(32)34-22-11-12-23-35(34)48-43(44)36-24-13-15-27-39(36)53(48)31-20-9-6-10-21-31/h3-29H,1-2H2
• InChIKey: REHQNJQIQHMMTH-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?

The IUPAC name of 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene (CID 118667484) is 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene.

What is the SMILES notation for 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?

The canonical SMILES for 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene is C=Cc1c(C=C)c2c(c3ccccc3n2-c2nc(-c3ccccc3)c3ncccc3n2)c2c1c1ccccc1c1c2c2ccccc2n1-c1ccccc1.

What is the InChIKey of 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?

The InChIKey is REHQNJQIQHMMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-3-32-33(4-2)47-42(37-25-14-16-28-40(37)54(47)49-51-38-26-17-29-50-46(38)45(52-49)30-18-7-5-8-19-30)44-41(32)34-22-11-12-23-35(34)48-43(44)36-24-13-15-27-39(36)53(48)31-20-9-6-10-21-31/h3-29H,1-2H2.

What are the key properties of 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?

18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene has a molecular weight of 689.82 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 118667484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).