15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene

C48H32N4S2 — CID 134175588

About 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene

15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene (PubChem CID 134175588) has the molecular formula C48H32N4S2 and a molecular weight of 728.95 g/mol. Its IUPAC name is 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene.

Molecular Properties

• Compound Name: 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene
• PubChem CID: 134175588
• Molecular Formula: C48H32N4S2
• Molecular Weight: 728.95 g/mol
• Exact Mass: 728.21
• IUPAC Name: 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2c(c1n3-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)Sc1ccccc1S2
• InChI: InChI=1S/C48H32N4S2/c1-48(2)37-18-10-9-17-33(37)35-28-39-36(27-38(35)48)34-25-26-42-44(54-41-20-12-11-19-40(41)53-42)43(34)52(39)32-23-21-31(22-24-32)47-50-45(29-13-5-3-6-14-29)49-46(51-47)30-15-7-4-8-16-30/h3-28H,1-2H3
• InChIKey: AWRXGICTGVJCQL-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.95
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene?

The IUPAC name of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene (CID 134175588) is 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene.

What is the SMILES notation for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene?

The canonical SMILES for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2c(c1n3-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)Sc1ccccc1S2.

What is the InChIKey of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene?

The InChIKey is AWRXGICTGVJCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4S2/c1-48(2)37-18-10-9-17-33(37)35-28-39-36(27-38(35)48)34-25-26-42-44(54-41-20-12-11-19-40(41)53-42)43(34)52(39)32-23-21-31(22-24-32)47-50-45(29-13-5-3-6-14-29)49-46(51-47)30-15-7-4-8-16-30/h3-28H,1-2H3.

What are the key properties of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene?

15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene has a molecular weight of 728.95 g/mol, XLogP of 12.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene is sourced from PubChem (CID 134175588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).