27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C163H152B3N9O3S3 — CID 165075633

About 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 165075633) has the molecular formula C163H152B3N9O3S3 and a molecular weight of 2413.71 g/mol. Its IUPAC name is 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 165075633
• Molecular Formula: C163H152B3N9O3S3
• Molecular Weight: 2413.71 g/mol
• Exact Mass: 2412.15
• IUPAC Name: 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N3c4cc(C(C)(C)C)cc5c4B(c4c3sc3ccc(C(C)(C)C)cc43)c3cccc4c6sc7ccccc7c6n-5c34)c2)cc1.COc1ccc2c(c1)N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)c1cc(C)cc3c1B2c1sc2cc4c(cc2c1N3c1ccc(-c2ncncn2)cc1)C(C)(C)CCC4(C)C.Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4oc5ccccc5c41)B3c1c(oc3ccc(C(C)(C)C)cc13)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C62H59BN2S2.C54H48BN5OS.C47H45BN2O2/c1-59(2,3)40-24-20-36(21-25-40)38-30-39(37-22-26-41(27-23-37)60(4,5)6)32-44(31-38)64-49-34-43(62(10,11)12)35-50-54(49)63(53-47-33-42(61(7,8)9)28-29-52(47)67-58(53)64)48-18-15-17-46-55(48)65(50)56-45-16-13-14-19-51(45)66-57(46)56;1-31-23-45-48-46(24-31)60(33-15-13-32(14-16-33)51-57-29-56-30-58-51)49-38-27-41-42(53(4,5)22-21-52(41,2)3)28-47(38)62-50(49)55(48)43-20-18-35(61-8)26-44(43)59(45)34-17-19-37-36-11-9-10-12-39(36)54(6,7)40(37)25-34;1-26-21-35-40-36(22-26)50-41-33(43-42(50)31-13-11-12-14-37(31)51-43)24-29(47(8,9)10)25-34(41)48(40)39-32-23-28(46(5,6)7)17-20-38(32)52-44(39)49(35)30-18-15-27(16-19-30)45(2,3)4/h13-35H,1-12H3;9-20,23-30H,21-22H2,1-8H3;11-25H,1-10H3
• InChIKey: UGHYKXNBDGONMX-UHFFFAOYSA-N
• XLogP: 39.25
• TPSA: 97.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.71
LogP ≤ 5	39.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 165075633) is 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N3c4cc(C(C)(C)C)cc5c4B(c4c3sc3ccc(C(C)(C)C)cc43)c3cccc4c6sc7ccccc7c6n-5c34)c2)cc1.COc1ccc2c(c1)N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)c1cc(C)cc3c1B2c1sc2cc4c(cc2c1N3c1ccc(-c2ncncn2)cc1)C(C)(C)CCC4(C)C.Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4oc5ccccc5c41)B3c1c(oc3ccc(C(C)(C)C)cc13)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is UGHYKXNBDGONMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59BN2S2.C54H48BN5OS.C47H45BN2O2/c1-59(2,3)40-24-20-36(21-25-40)38-30-39(37-22-26-41(27-23-37)60(4,5)6)32-44(31-38)64-49-34-43(62(10,11)12)35-50-54(49)63(53-47-33-42(61(7,8)9)28-29-52(47)67-58(53)64)48-18-15-17-46-55(48)65(50)56-45-16-13-14-19-51(45)66-57(46)56;1-31-23-45-48-46(24-31)60(33-15-13-32(14-16-33)51-57-29-56-30-58-51)49-38-27-41-42(53(4,5)22-21-52(41,2)3)28-47(38)62-50(49)55(48)43-20-18-35(61-8)26-44(43)59(45)34-17-19-37-36-11-9-10-12-39(36)54(6,7)40(37)25-34;1-26-21-35-40-36(22-26)50-41-33(43-42(50)31-13-11-12-14-37(31)51-43)24-29(47(8,9)10)25-34(41)48(40)39-32-23-28(46(5,6)7)17-20-38(32)52-44(39)49(35)30-18-15-27(16-19-30)45(2,3)4/h13-35H,1-12H3;9-20,23-30H,21-22H2,1-8H3;11-25H,1-10H3.

What are the key properties of 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 2413.71 g/mol, XLogP of 39.25, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene;14,21-ditert-butyl-27-(4-tert-butylphenyl)-30-methyl-10,25-dioxa-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12(33),13,15,18(26),19(24),20,22,28,30-tetradecaene;21-(9,9-dimethylfluoren-2-yl)-24-methoxy-7,7,10,10,18-pentamethyl-15-[4-(1,3,5-triazin-2-yl)phenyl]-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 165075633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).