15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene

C57H30N6S — CID 163939243

About 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene

15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene (PubChem CID 163939243) has the molecular formula C57H30N6S and a molecular weight of 830.98 g/mol. Its IUPAC name is 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene
• PubChem CID: 163939243
• Molecular Formula: C57H30N6S
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.23
• IUPAC Name: 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-n4c5ccc6sc7ccc8c9cccc%10c%11ccc4c4c5c6c7c8n(c9%10)c%114)n3)c2)cc1
• InChI: InChI=1S/C57H30N6S/c1-3-11-31(12-4-1)32-13-9-14-33(29-32)55-58-56(34-21-24-43-41(30-34)36-17-7-8-20-42(36)61(43)35-15-5-2-6-16-35)60-57(59-55)62-44-26-28-46-50-48(44)49-45(62)25-22-39-37-18-10-19-38-40-23-27-47(64-46)51(50)54(40)63(52(37)38)53(39)49/h1-30H
• InChIKey: RPNPSQVZCXDVHJ-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 52.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene?

The IUPAC name of 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene (CID 163939243) is 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene.

What is the SMILES notation for 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene?

The canonical SMILES for 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene is c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-n4c5ccc6sc7ccc8c9cccc%10c%11ccc4c4c5c6c7c8n(c9%10)c%114)n3)c2)cc1.

What is the InChIKey of 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene?

The InChIKey is RPNPSQVZCXDVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N6S/c1-3-11-31(12-4-1)32-13-9-14-33(29-32)55-58-56(34-21-24-43-41(30-34)36-17-7-8-20-42(36)61(43)35-15-5-2-6-16-35)60-57(59-55)62-44-26-28-46-50-48(44)49-45(62)25-22-39-37-18-10-19-38-40-23-27-47(64-46)51(50)54(40)63(52(37)38)53(39)49/h1-30H.

What are the key properties of 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene?

15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene has a molecular weight of 830.98 g/mol, XLogP of 14.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene is sourced from PubChem (CID 163939243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).