18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene

C56H41BN2OS — CID 174132683

IUPAC18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
SMILESCC(C)(C)c1ccc(CN2c3cc(Cc4ccccc4)cc4c3B(c3ccc5sc6ccccc6c5c32)n2c3oc5ccccc5c3c3cccc-4c32)c(-c2ccccc2)c1
InChIInChI=1S/C56H41BN2OS/c1-56(2,3)38-26-25-37(43(32-38)36-17-8-5-9-18-36)33-58-46-31-35(29-34-15-6-4-7-16-34)30-44-39-21-14-22-42-50-40-19-10-12-23-47(40)60-55(50)59(53(39)42)57(52(44)46)45-27-28-49-51(54(45)58)41-20-11-13-24-48(41)61-49/h4-28,30-32H,29,33H2,1-3H3
InChIKeyQOHCHULPCLPJQS-UHFFFAOYSA-N
MW800.84 g/mol
LogP13.75
Rot. Bonds5

About 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene

18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene (PubChem CID 174132683) has the molecular formula C56H41BN2OS and a molecular weight of 800.84 g/mol. Its IUPAC name is 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene.

Molecular Properties

Compound Name18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
PubChem CID174132683
Molecular FormulaC56H41BN2OS
Molecular Weight800.84 g/mol
Exact Mass800.30
IUPAC Name18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
SMILESCC(C)(C)c1ccc(CN2c3cc(Cc4ccccc4)cc4c3B(c3ccc5sc6ccccc6c5c32)n2c3oc5ccccc5c3c3cccc-4c32)c(-c2ccccc2)c1
InChIInChI=1S/C56H41BN2OS/c1-56(2,3)38-26-25-37(43(32-38)36-17-8-5-9-18-36)33-58-46-31-35(29-34-15-6-4-7-16-34)30-44-39-21-14-22-42-50-40-19-10-12-23-47(40)60-55(50)59(53(39)42)57(52(44)46)45-27-28-49-51(54(45)58)41-20-11-13-24-48(41)61-49/h4-28,30-32H,29,33H2,1-3H3
InChIKeyQOHCHULPCLPJQS-UHFFFAOYSA-N
XLogP13.75
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.84
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
CID 174125422
19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
CID 174125885
18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene
CID 174132696
19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174125796
26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene
CID 174126842
15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
CID 174125529
15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene
CID 174129123
15-[(4-tert-butyl-2-phenylphenyl)methyl]-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
CID 174132676
19-tert-butyl-24,24-dimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174125806
19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
CID 174014595
6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
CID 164769961
22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
CID 174125890

Frequently Asked Questions

What is the IUPAC name of 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?
The IUPAC name of 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene (CID 174132683) is 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene.
What is the SMILES notation for 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?
The canonical SMILES for 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene is CC(C)(C)c1ccc(CN2c3cc(Cc4ccccc4)cc4c3B(c3ccc5sc6ccccc6c5c32)n2c3oc5ccccc5c3c3cccc-4c32)c(-c2ccccc2)c1.
What is the InChIKey of 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?
The InChIKey is QOHCHULPCLPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2OS/c1-56(2,3)38-26-25-37(43(32-38)36-17-8-5-9-18-36)33-58-46-31-35(29-34-15-6-4-7-16-34)30-44-39-21-14-22-42-50-40-19-10-12-23-47(40)60-55(50)59(53(39)42)57(52(44)46)45-27-28-49-51(54(45)58)41-20-11-13-24-48(41)61-49/h4-28,30-32H,29,33H2,1-3H3.
What are the key properties of 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?
18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene has a molecular weight of 800.84 g/mol, XLogP of 13.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene is sourced from PubChem (CID 174132683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).