2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

C148H95B3N10S3 — CID 167554452

About 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (PubChem CID 167554452) has the molecular formula C148H95B3N10S3 and a molecular weight of 2142.09 g/mol. Its IUPAC name is 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
• PubChem CID: 167554452
• Molecular Formula: C148H95B3N10S3
• Molecular Weight: 2142.09 g/mol
• Exact Mass: 2140.72
• IUPAC Name: 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
• SMILES: C1=Cc2ccc(N3c4ccccc4Sc4c3cc3c5c4N(c4ccccc4)c4ccccc4B5c4ccccc4N3c3ccccc3)c3cccc(c23)C1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2ccc(-c3ccncc3)cc2)c2ccccc2S5)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2ccc3ccc4cccc6ccc2c3c46)c2ccccc2S5)cc1
• InChI: InChI=1S/C52H32BN3S.C49H32BN3S.C47H31BN4S/c1-3-16-36(17-4-1)54-42-22-9-7-20-39(42)53-40-21-8-10-23-43(40)55(37-18-5-2-6-19-37)51-50(53)45(54)32-46-52(51)57-47-25-12-11-24-44(47)56(46)41-31-29-35-27-26-33-14-13-15-34-28-30-38(41)49(35)48(33)34;1-3-18-34(19-4-1)51-40-25-9-7-23-37(40)50-38-24-8-10-26-41(38)52(35-20-5-2-6-21-35)48-47(50)43(51)31-44-49(48)54-45-28-12-11-27-42(45)53(44)39-30-29-33-16-13-15-32-17-14-22-36(39)46(32)33;1-3-13-34(14-4-1)50-39-19-9-7-17-37(39)48-38-18-8-10-20-40(38)52(35-15-5-2-6-16-35)46-45(48)42(50)31-43-47(46)53-44-22-12-11-21-41(44)51(43)36-25-23-32(24-26-36)33-27-29-49-30-28-33/h1-32H;1-14,16-31H,15H2;1-31H
• InChIKey: CVDVYTKEJSXLDU-UHFFFAOYSA-N
• XLogP: 34.79
• TPSA: 42.05 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.09
LogP ≤ 5	34.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The IUPAC name of 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (CID 167554452) is 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

What is the SMILES notation for 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The canonical SMILES for 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is C1=Cc2ccc(N3c4ccccc4Sc4c3cc3c5c4N(c4ccccc4)c4ccccc4B5c4ccccc4N3c3ccccc3)c3cccc(c23)C1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2ccc(-c3ccncc3)cc2)c2ccccc2S5)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2ccc3ccc4cccc6ccc2c3c46)c2ccccc2S5)cc1.

What is the InChIKey of 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The InChIKey is CVDVYTKEJSXLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32BN3S.C49H32BN3S.C47H31BN4S/c1-3-16-36(17-4-1)54-42-22-9-7-20-39(42)53-40-21-8-10-23-43(40)55(37-18-5-2-6-19-37)51-50(53)45(54)32-46-52(51)57-47-25-12-11-24-44(47)56(46)41-31-29-35-27-26-33-14-13-15-34-28-30-38(41)49(35)48(33)34;1-3-18-34(19-4-1)51-40-25-9-7-23-37(40)50-38-24-8-10-26-41(38)52(35-20-5-2-6-21-35)48-47(50)43(51)31-44-49(48)54-45-28-12-11-27-42(45)53(44)39-30-29-33-16-13-15-32-17-14-22-36(39)46(32)33;1-3-13-34(14-4-1)50-39-19-9-7-17-37(39)48-38-18-8-10-20-40(38)52(35-15-5-2-6-16-35)46-45(48)42(50)31-43-47(46)53-44-22-12-11-21-41(44)51(43)36-25-23-32(24-26-36)33-27-29-49-30-28-33/h1-32H;1-14,16-31H,15H2;1-31H.

What are the key properties of 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene has a molecular weight of 2142.09 g/mol, XLogP of 34.79, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is sourced from PubChem (CID 167554452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).