13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene

C44H30N4 — CID 134510136

About 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene

13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene (PubChem CID 134510136) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
• PubChem CID: 134510136
• Molecular Formula: C44H30N4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.25
• IUPAC Name: 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
• SMILES: CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C44H30N4/c1-44(2)33-22-12-11-21-32(33)39-37-30(19-13-23-34(37)44)26-36-40(39)38-31-20-10-9-14-27(31)24-25-35(38)48(36)43-46-41(28-15-5-3-6-16-28)45-42(47-43)29-17-7-4-8-18-29/h3-26H,1-2H3
• InChIKey: SIKRXOXBOYKERJ-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?

The IUPAC name of 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene (CID 134510136) is 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene.

What is the SMILES notation for 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?

The canonical SMILES for 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?

The InChIKey is SIKRXOXBOYKERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c1-44(2)33-22-12-11-21-32(33)39-37-30(19-13-23-34(37)44)26-36-40(39)38-31-20-10-9-14-27(31)24-25-35(38)48(36)43-46-41(28-15-5-3-6-16-28)45-42(47-43)29-17-7-4-8-18-29/h3-26H,1-2H3.

What are the key properties of 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?

13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene has a molecular weight of 614.75 g/mol, XLogP of 10.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 134510136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).