4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene

C70H70BN3O — CID 177058659

About 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene

4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene (PubChem CID 177058659) has the molecular formula C70H70BN3O and a molecular weight of 980.16 g/mol. Its IUPAC name is 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene
• PubChem CID: 177058659
• Molecular Formula: C70H70BN3O
• Molecular Weight: 980.16 g/mol
• Exact Mass: 979.56
• IUPAC Name: 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene
• SMILES: C=C/C(c1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5N(c5c(C)cc(C(C)(C)C)cc5C)c5cc(C(C)(C)C)cc2c53)c(C=C)c(C=C)n4-c2c(C)cccc2C)cc1)=c1/oc2ccccc2c1=C
• InChI: InChI=1S/C70H70BN3O/c1-18-51(67-45(8)53-26-21-22-27-63(53)75-67)46-28-31-50(32-29-46)72-60-40-59-54(52(19-2)57(20-3)73(59)65-41(4)24-23-25-42(65)5)39-56(60)71-55-36-47(68(9,10)11)30-33-58(55)74(62-38-49(70(15,16)17)37-61(72)64(62)71)66-43(6)34-48(35-44(66)7)69(12,13)14/h18-40H,1-3,8H2,4-7,9-17H3/b67-51-
• InChIKey: YCKFMJHJWRXJRH-PTSKCJMXSA-N
• XLogP: 15.67
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.16
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene?

The IUPAC name of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene (CID 177058659) is 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene.

What is the SMILES notation for 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene?

The canonical SMILES for 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene is C=C/C(c1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5N(c5c(C)cc(C(C)(C)C)cc5C)c5cc(C(C)(C)C)cc2c53)c(C=C)c(C=C)n4-c2c(C)cccc2C)cc1)=c1/oc2ccccc2c1=C.

What is the InChIKey of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene?

The InChIKey is YCKFMJHJWRXJRH-PTSKCJMXSA-N. The full InChI is InChI=1S/C70H70BN3O/c1-18-51(67-45(8)53-26-21-22-27-63(53)75-67)46-28-31-50(32-29-46)72-60-40-59-54(52(19-2)57(20-3)73(59)65-41(4)24-23-25-42(65)5)39-56(60)71-55-36-47(68(9,10)11)30-33-58(55)74(62-38-49(70(15,16)17)37-61(72)64(62)71)66-43(6)34-48(35-44(66)7)69(12,13)14/h18-40H,1-3,8H2,4-7,9-17H3/b67-51-.

What are the key properties of 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene?

4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene has a molecular weight of 980.16 g/mol, XLogP of 15.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-18-(2,6-dimethylphenyl)-19,20-bis(ethenyl)-14-[4-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]phenyl]-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),19,22-decaene is sourced from PubChem (CID 177058659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).