30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene

C141H83N12S3+3 — CID 161030453

About 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene

30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene (PubChem CID 161030453) has the molecular formula C141H83N12S3+3 and a molecular weight of 2041.50 g/mol. Its IUPAC name is 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene.

Molecular Properties

• Compound Name: 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene
• PubChem CID: 161030453
• Molecular Formula: C141H83N12S3+3
• Molecular Weight: 2041.50 g/mol
• Exact Mass: 2039.60
• IUPAC Name: 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene
• SMILES: c1ccc(-[n+]2c[n+](-c3ccccc3)c[n+](-c3cccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4cc5c(cc4-6)sc4ccccc45)c3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4cc5c(cc4-6)sc4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3cc4c(cc3-5)sc3ccccc34)n2)cc1
• InChI: InChI=1S/C49H31N4S.C49H28N4S.C43H24N4S/c1-3-13-33(14-4-1)50-29-51(34-15-5-2-6-16-34)31-52(30-50)35-17-10-18-36(26-35)53-43-22-11-21-39-41-28-46-42(37-19-7-8-23-45(37)54-46)27-40(41)38-20-9-12-32-24-25-44(53)49(47(32)38)48(39)43;1-3-11-30(12-4-1)47-50-48(31-13-5-2-6-14-31)52-49(51-47)32-21-24-33(25-22-32)53-40-19-10-18-36-38-28-43-39(34-16-7-8-20-42(34)54-43)27-37(38)35-17-9-15-29-23-26-41(53)46(44(29)35)45(36)40;1-3-11-26(12-4-1)41-44-42(27-13-5-2-6-14-27)46-43(45-41)47-34-19-10-18-30-32-24-37-33(28-16-7-8-20-36(28)48-37)23-31(32)29-17-9-15-25-21-22-35(47)40(38(25)29)39(30)34/h1-31H;1-28H;1-24H/q+3
• InChIKey: OCCFRFXQUDJJHQ-UHFFFAOYSA-N
• XLogP: 35.39
• TPSA: 103.77 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.50
LogP ≤ 5	35.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene?

The IUPAC name of 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene (CID 161030453) is 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene.

What is the SMILES notation for 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene?

The canonical SMILES for 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene is c1ccc(-[n+]2c[n+](-c3ccccc3)c[n+](-c3cccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4cc5c(cc4-6)sc4ccccc45)c3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4cc5c(cc4-6)sc4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3cc4c(cc3-5)sc3ccccc34)n2)cc1.

What is the InChIKey of 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene?

The InChIKey is OCCFRFXQUDJJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N4S.C49H28N4S.C43H24N4S/c1-3-13-33(14-4-1)50-29-51(34-15-5-2-6-16-34)31-52(30-50)35-17-10-18-36(26-35)53-43-22-11-21-39-41-28-46-42(37-19-7-8-23-45(37)54-46)27-40(41)38-20-9-12-32-24-25-44(53)49(47(32)38)48(39)43;1-3-11-30(12-4-1)47-50-48(31-13-5-2-6-14-31)52-49(51-47)32-21-24-33(25-22-32)53-40-19-10-18-36-38-28-43-39(34-16-7-8-20-42(34)54-43)27-37(38)35-17-9-15-29-23-26-41(53)46(44(29)35)45(36)40;1-3-11-26(12-4-1)41-44-42(27-13-5-2-6-14-27)46-43(45-41)47-34-19-10-18-30-32-24-37-33(28-16-7-8-20-36(28)48-37)23-31(32)29-17-9-15-25-21-22-35(47)40(38(25)29)39(30)34/h1-31H;1-28H;1-24H/q+3;;.

What are the key properties of 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene?

30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene has a molecular weight of 2041.50 g/mol, XLogP of 35.39, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[3-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene is sourced from PubChem (CID 161030453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).