18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene

C151H118B4N8O6S2 — CID 162212825

About 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene

18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene (PubChem CID 162212825) has the molecular formula C151H118B4N8O6S2 and a molecular weight of 2248.04 g/mol. Its IUPAC name is 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene
• PubChem CID: 162212825
• Molecular Formula: C151H118B4N8O6S2
• Molecular Weight: 2248.04 g/mol
• Exact Mass: 2246.90
• IUPAC Name: 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2oc3ccc(-c5ccncn5)cc3c2O4)cc1.CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2sc3cnc(-c5ccccc5)cc3c2C4(C)C)cc1.CC(C)(C)c1ccc(-c2cccc(N3c4cncc5c4B(c4ccccc4N5c4ccccc4)c4sc5ccc(C(C)(C)C)cc5c43)c2)cc1.c1cc2c3c(c1)Oc1oc4ccccc4c1B3c1c(oc3ccccc13)O2
• InChI: InChI=1S/C45H40BN3S.C44H37BN2S.C40H30BN3O2.C22H11BO4/c1-44(2,3)31-21-19-29(20-22-31)30-13-12-16-34(25-30)49-39-28-47-27-38-41(39)46(36-17-10-11-18-37(36)48(38)33-14-8-7-9-15-33)43-42(49)35-26-32(45(4,5)6)23-24-40(35)50-43;1-43(2,3)31-22-19-28(20-23-31)30-21-24-35-38(25-30)47(32-15-10-7-11-16-32)37-18-12-17-34-41(37)45(35)42-40(44(34,4)5)33-26-36(46-27-39(33)48-42)29-13-8-6-9-14-29;1-40(2,3)28-16-12-25(13-17-28)26-14-18-31-34(23-26)44(29-8-5-4-6-9-29)33-10-7-11-36-37(33)41(31)39-38(45-36)30-22-27(15-19-35(30)46-39)32-20-21-42-24-43-32;1-3-8-14-12(6-1)18-21(24-14)26-16-10-5-11-17-20(16)23(18)19-13-7-2-4-9-15(13)25-22(19)27-17/h7-28H,1-6H3;6-27H,1-5H3;4-24H,1-3H3;1-11H
• InChIKey: ZTBQOSKBZWFYFU-UHFFFAOYSA-N
• XLogP: 32.67
• TPSA: 131.63 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.04
LogP ≤ 5	32.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene?

The IUPAC name of 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene (CID 162212825) is 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene.

What is the SMILES notation for 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene?

The canonical SMILES for 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene is CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2oc3ccc(-c5ccncn5)cc3c2O4)cc1.CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2sc3cnc(-c5ccccc5)cc3c2C4(C)C)cc1.CC(C)(C)c1ccc(-c2cccc(N3c4cncc5c4B(c4ccccc4N5c4ccccc4)c4sc5ccc(C(C)(C)C)cc5c43)c2)cc1.c1cc2c3c(c1)Oc1oc4ccccc4c1B3c1c(oc3ccccc13)O2.

What is the InChIKey of 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene?

The InChIKey is ZTBQOSKBZWFYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40BN3S.C44H37BN2S.C40H30BN3O2.C22H11BO4/c1-44(2,3)31-21-19-29(20-22-31)30-13-12-16-34(25-30)49-39-28-47-27-38-41(39)46(36-17-10-11-18-37(36)48(38)33-14-8-7-9-15-33)43-42(49)35-26-32(45(4,5)6)23-24-40(35)50-43;1-43(2,3)31-22-19-28(20-23-31)30-21-24-35-38(25-30)47(32-15-10-7-11-16-32)37-18-12-17-34-41(37)45(35)42-40(44(34,4)5)33-26-36(46-27-39(33)48-42)29-13-8-6-9-14-29;1-40(2,3)28-16-12-25(13-17-28)26-14-18-31-34(23-26)44(29-8-5-4-6-9-29)33-10-7-11-36-37(33)41(31)39-38(45-36)30-22-27(15-19-35(30)46-39)32-20-21-42-24-43-32;1-3-8-14-12(6-1)18-21(24-14)26-16-10-5-11-17-20(16)23(18)19-13-7-2-4-9-15(13)25-22(19)27-17/h7-28H,1-6H3;6-27H,1-5H3;4-24H,1-3H3;1-11H.

What are the key properties of 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene?

18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene has a molecular weight of 2248.04 g/mol, XLogP of 32.67, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene is sourced from PubChem (CID 162212825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).