2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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

C185H121B7N14S4 — CID 167702381

About 2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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 167702381) has the molecular formula C185H121B7N14S4 and a molecular weight of 2744.05 g/mol. Its IUPAC name is 2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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: 167702381
• Molecular Formula: C185H121B7N14S4
• Molecular Weight: 2744.05 g/mol
• Exact Mass: 2742.94
• IUPAC Name: 2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Sc5c4cc4c6c5N(c5ccccc5)c5ccccc5B6c5ccccc5N4c4ccccc4)cc3)n2)cc1.c1ccc(B2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2cccc3cccnc23)c2ccccc2S5)cc1.c1ccc(B2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2ccccc2)c2ccccc2S5)cc1.c1ccc(B2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2ccncc2)c2ccccc2S5)cc1
• InChI: InChI=1S/C57H37BN6S.C45H29B2N3S.C42H28B2N2S.C41H27B2N3S/c1-5-19-38(20-6-1)55-59-56(39-21-7-2-8-22-39)61-57(60-55)40-33-35-43(36-34-40)63-48-31-17-18-32-51(48)65-54-50(63)37-49-52-53(54)64(42-25-11-4-12-26-42)47-30-16-14-28-45(47)58(52)44-27-13-15-29-46(44)62(49)41-23-9-3-10-24-41;1-3-17-31(18-4-1)46-33-21-7-8-22-34(33)47-35-23-9-10-24-37(35)49(32-19-5-2-6-20-32)44-42(47)36(46)29-40-45(44)51-41-27-12-11-25-38(41)50(40)39-26-13-15-30-16-14-28-48-43(30)39;1-4-16-29(17-5-1)43-32-22-10-11-23-33(32)44-34-24-12-13-25-36(34)46(31-20-8-3-9-21-31)41-40(44)35(43)28-38-42(41)47-39-27-15-14-26-37(39)45(38)30-18-6-2-7-19-30;1-3-13-28(14-4-1)42-31-17-7-8-18-32(31)43-33-19-9-10-20-35(33)46(29-15-5-2-6-16-29)40-39(43)34(42)27-37-41(40)47-38-22-12-11-21-36(38)45(37)30-23-25-44-26-24-30/h1-37H;1-29H;1-28H;1-27H
• InChIKey: YOYWFHMOCNIBJB-UHFFFAOYSA-N
• XLogP: 33.08
• TPSA: 93.61 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2744.05
LogP ≤ 5	33.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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 167702381) is 2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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 c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Sc5c4cc4c6c5N(c5ccccc5)c5ccccc5B6c5ccccc5N4c4ccccc4)cc3)n2)cc1.c1ccc(B2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2cccc3cccnc23)c2ccccc2S5)cc1.c1ccc(B2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2ccccc2)c2ccccc2S5)cc1.c1ccc(B2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c5c(cc2c43)N(c2ccncc2)c2ccccc2S5)cc1.

What is the InChIKey of 2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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 YOYWFHMOCNIBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37BN6S.C45H29B2N3S.C42H28B2N2S.C41H27B2N3S/c1-5-19-38(20-6-1)55-59-56(39-21-7-2-8-22-39)61-57(60-55)40-33-35-43(36-34-40)63-48-31-17-18-32-51(48)65-54-50(63)37-49-52-53(54)64(42-25-11-4-12-26-42)47-30-16-14-28-45(47)58(52)44-27-13-15-29-46(44)62(49)41-23-9-3-10-24-41;1-3-17-31(18-4-1)46-33-21-7-8-22-34(33)47-35-23-9-10-24-37(35)49(32-19-5-2-6-20-32)44-42(47)36(46)29-40-45(44)51-41-27-12-11-25-38(41)50(40)39-26-13-15-30-16-14-28-48-43(30)39;1-4-16-29(17-5-1)43-32-22-10-11-23-33(32)44-34-24-12-13-25-36(34)46(31-20-8-3-9-21-31)41-40(44)35(43)28-38-42(41)47-39-27-15-14-26-37(39)45(38)30-18-6-2-7-19-30;1-3-13-28(14-4-1)42-31-17-7-8-18-32(31)43-33-19-9-10-20-35(33)46(29-15-5-2-6-16-29)40-39(43)34(42)27-37-41(40)47-38-22-12-11-21-36(38)45(37)30-23-25-44-26-24-30/h1-37H;1-29H;1-28H;1-27H.

What are the key properties of 2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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 2744.05 g/mol, XLogP of 33.08, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16-diphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-quinolin-8-yl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;2,16,26-triphenyl-19-thia-16,26-diaza-2,9-diboraheptacyclo[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 167702381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).