3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene

C54H42BNO2 — CID 174027067

IUPAC3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4ccccc4)cc3)c3c2-c2ccccc2-n2c4ccccc4c4ccc(-c5ccc(-c6ccccc6)cc5)c-3c42)OC1(C)C
InChIInChI=1S/C54H42BNO2/c1-53(2)54(3,4)58-55(57-53)46-34-33-41(39-27-23-37(24-28-39)35-15-7-5-8-16-35)50-49(46)45-20-12-14-22-48(45)56-47-21-13-11-19-43(47)44-32-31-42(51(50)52(44)56)40-29-25-38(26-30-40)36-17-9-6-10-18-36/h5-34H,1-4H3
InChIKeyVJHOWIAJSVUVHR-UHFFFAOYSA-N
MW747.75 g/mol
LogP13.40
Rot. Bonds5

About 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene

3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene (PubChem CID 174027067) has the molecular formula C54H42BNO2 and a molecular weight of 747.75 g/mol. Its IUPAC name is 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene
PubChem CID174027067
Molecular FormulaC54H42BNO2
Molecular Weight747.75 g/mol
Exact Mass747.33
IUPAC Name3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4ccccc4)cc3)c3c2-c2ccccc2-n2c4ccccc4c4ccc(-c5ccc(-c6ccccc6)cc5)c-3c42)OC1(C)C
InChIInChI=1S/C54H42BNO2/c1-53(2)54(3,4)58-55(57-53)46-34-33-41(39-27-23-37(24-28-39)35-15-7-5-8-16-35)50-49(46)45-20-12-14-22-48(45)56-47-21-13-11-19-43(47)44-32-31-42(51(50)52(44)56)40-29-25-38(26-30-40)36-17-9-6-10-18-36/h5-34H,1-4H3
InChIKeyVJHOWIAJSVUVHR-UHFFFAOYSA-N
XLogP13.40
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.75
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

9-[6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]carbazole
CID 156803722
9-(3-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 141377786
11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole
CID 90014465
4-bromo-26-methyl-26-(4-phenylphenyl)-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 167225079
3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 156710666
2,9-diphenyl-1-(9-phenylcarbazol-1-yl)carbazole
CID 90348691
9-[2-(2-carbazol-9-yl-4-phenylphenyl)phenyl]carbazole
CID 138513637
5,12-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-c]carbazole
CID 145320440
26,26-dimethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene
CID 169023423
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713
5-phenyl-11-[2-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 164847594
2'-bromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 161389102

Frequently Asked Questions

What is the IUPAC name of 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene?
The IUPAC name of 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene (CID 174027067) is 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene is CC1(C)OB(c2ccc(-c3ccc(-c4ccccc4)cc3)c3c2-c2ccccc2-n2c4ccccc4c4ccc(-c5ccc(-c6ccccc6)cc5)c-3c42)OC1(C)C.
What is the InChIKey of 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene?
The InChIKey is VJHOWIAJSVUVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42BNO2/c1-53(2)54(3,4)58-55(57-53)46-34-33-41(39-27-23-37(24-28-39)35-15-7-5-8-16-35)50-49(46)45-20-12-14-22-48(45)56-47-21-13-11-19-43(47)44-32-31-42(51(50)52(44)56)40-29-25-38(26-30-40)36-17-9-6-10-18-36/h5-34H,1-4H3.
What are the key properties of 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene?
3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 747.75 g/mol, XLogP of 13.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,24-bis(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 174027067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).