25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene — IUPAC name, SMILES, InChIKey & properties

Name: 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene

25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene (PubChem CID 164801800) has the molecular formula C92H68B2N4OS and a molecular weight of 1299.27 g/mol. Its IUPAC name is 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene.

Molecular Properties

Compound Name	25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene
PubChem CID	164801800
Molecular Formula	C92H68B2N4OS
Molecular Weight	1299.27 g/mol
Exact Mass	1298.53
IUPAC Name	25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene
SMILES	CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5Oc5c3c2cc2sc3ccccc3c52)B2c3ccccc3N(c3ccccc3)c3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4c2ccccc2-c2ccccc2)cc1
InChI	InChI=1S/C92H68B2N4OS/c1-91(2,3)60-49-45-58(46-50-60)65-36-26-37-66(59-47-51-61(52-48-59)92(4,5)6)88(65)98-77-54-76-71(53-72(77)94-70-39-20-24-43-81(70)99-90-85-68-35-18-25-44-82(68)100-83(85)56-80(98)87(90)94)93-69-38-19-23-42-75(69)96(63-31-14-9-15-32-63)89-84-67-34-17-22-41-74(67)95(62-29-12-8-13-30-62)78(84)55-79(86(89)93)97(76)73-40-21-16-33-64(73)57-27-10-7-11-28-57/h7-56H,1-6H3
InChIKey	HJNLUZKIIFGMPT-UHFFFAOYSA-N
XLogP	21.24
TPSA	23.88 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1299.27
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene 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

Frequently Asked Questions

What is the IUPAC name of 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene?

The IUPAC name of 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene (CID 164801800) is 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene.

What is the SMILES notation for 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene?

The canonical SMILES for 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5Oc5c3c2cc2sc3ccccc3c52)B2c3ccccc3N(c3ccccc3)c3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene?

The InChIKey is HJNLUZKIIFGMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H68B2N4OS/c1-91(2,3)60-49-45-58(46-50-60)65-36-26-37-66(59-47-51-61(52-48-59)92(4,5)6)88(65)98-77-54-76-71(53-72(77)94-70-39-20-24-43-81(70)99-90-85-68-35-18-25-44-82(68)100-83(85)56-80(98)87(90)94)93-69-38-19-23-42-75(69)96(63-31-14-9-15-32-63)89-84-67-34-17-22-41-74(67)95(62-29-12-8-13-30-62)78(84)55-79(86(89)93)97(76)73-40-21-16-33-64(73)57-27-10-7-11-28-57/h7-56H,1-6H3.

What are the key properties of 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene?

Where does this data come from?

All data for 25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene is sourced from PubChem (CID 164801800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).