29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene — IUPAC name, SMILES, InChIKey & properties

Name: 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene

29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene (PubChem CID 164801812) has the molecular formula C86H64B2N4OS and a molecular weight of 1223.18 g/mol. Its IUPAC name is 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

Molecular Properties

Compound Name	29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
PubChem CID	164801812
Molecular Formula	C86H64B2N4OS
Molecular Weight	1223.18 g/mol
Exact Mass	1222.50
IUPAC Name	29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
SMILES	CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3Sc3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4c2ccccc2)cc1
InChI	InChI=1S/C86H64B2N4OS/c1-85(2,3)55-45-41-53(42-46-55)60-33-24-34-61(54-43-47-56(48-44-54)86(4,5)6)82(60)92-71-50-70-66(49-67(71)87-64-35-18-21-38-69(64)91(59-29-14-9-15-30-59)83-79-63-32-17-22-39-75(63)93-76(79)52-74(92)80(83)87)88-65-36-19-23-40-77(65)94-84-78-62-31-16-20-37-68(62)89(57-25-10-7-11-26-57)72(78)51-73(81(84)88)90(70)58-27-12-8-13-28-58/h7-52H,1-6H3
InChIKey	OXHYDPCTONIPGX-UHFFFAOYSA-N
XLogP	19.46
TPSA	27.79 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.18
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The IUPAC name of 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene (CID 164801812) is 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

What is the SMILES notation for 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The canonical SMILES for 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3Sc3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4c2ccccc2)cc1.

What is the InChIKey of 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The InChIKey is OXHYDPCTONIPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H64B2N4OS/c1-85(2,3)55-45-41-53(42-46-55)60-33-24-34-61(54-43-47-56(48-44-54)86(4,5)6)82(60)92-71-50-70-66(49-67(71)87-64-35-18-21-38-69(64)91(59-29-14-9-15-30-59)83-79-63-32-17-22-39-75(63)93-76(79)52-74(92)80(83)87)88-65-36-19-23-40-77(65)94-84-78-62-31-16-20-37-68(62)89(57-25-10-7-11-26-57)72(78)51-73(81(84)88)90(70)58-27-12-8-13-28-58/h7-52H,1-6H3.

What are the key properties of 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

Where does this data come from?

All data for 29-[2,6-bis(4-tert-butylphenyl)phenyl]-21,25,42-triphenyl-33-oxa-12-thia-21,25,29,42-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),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene is sourced from PubChem (CID 164801812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).