1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C42H46BNO2 — CID 145332549

IUPAC1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCCCCCCc1cc(C)cc(C2(C)c3ccccc3-c3ccc(-c4ncc(B5OC(C)(C)C(C)(C)O5)c5ccccc45)cc32)c1
InChIInChI=1S/C42H46BNO2/c1-8-9-10-11-16-29-23-28(2)24-31(25-29)42(7)36-20-15-14-17-32(36)33-22-21-30(26-37(33)42)39-35-19-13-12-18-34(35)38(27-44-39)43-45-40(3,4)41(5,6)46-43/h12-15,17-27H,8-11,16H2,1-7H3
InChIKeyOSWJGQDCXGZFTO-UHFFFAOYSA-N
MW607.65 g/mol
LogP9.97
Rot. Bonds8

About 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 145332549) has the molecular formula C42H46BNO2 and a molecular weight of 607.65 g/mol. Its IUPAC name is 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID145332549
Molecular FormulaC42H46BNO2
Molecular Weight607.65 g/mol
Exact Mass607.36
IUPAC Name1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCCCCCCc1cc(C)cc(C2(C)c3ccccc3-c3ccc(-c4ncc(B5OC(C)(C)C(C)(C)O5)c5ccccc45)cc32)c1
InChIInChI=1S/C42H46BNO2/c1-8-9-10-11-16-29-23-28(2)24-31(25-29)42(7)36-20-15-14-17-32(36)33-22-21-30(26-37(33)42)39-35-19-13-12-18-34(35)38(27-44-39)43-45-40(3,4)41(5,6)46-43/h12-15,17-27H,8-11,16H2,1-7H3
InChIKeyOSWJGQDCXGZFTO-UHFFFAOYSA-N
XLogP9.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(3-hexyl-5-methylphenyl)-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123351004
5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine
CID 122679741
2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90270791
2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
CID 129263040
1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline
CID 140941449
2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802712
2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140941455
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline
CID 140826793
5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine
CID 163974991
9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene
CID 140680477
2-[4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169036257

Frequently Asked Questions

What is the IUPAC name of 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 145332549) is 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is CCCCCCc1cc(C)cc(C2(C)c3ccccc3-c3ccc(-c4ncc(B5OC(C)(C)C(C)(C)O5)c5ccccc45)cc32)c1.
What is the InChIKey of 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is OSWJGQDCXGZFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46BNO2/c1-8-9-10-11-16-29-23-28(2)24-31(25-29)42(7)36-20-15-14-17-32(36)33-22-21-30(26-37(33)42)39-35-19-13-12-18-34(35)38(27-44-39)43-45-40(3,4)41(5,6)46-43/h12-15,17-27H,8-11,16H2,1-7H3.
What are the key properties of 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 607.65 g/mol, XLogP of 9.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 145332549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).