7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole

C53H58B2N2O4 — CID 142373882

IUPAC7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
SMILESCCCCCCc1cc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c4ccccc4ccc32)c(C)cc1-n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C53H58B2N2O4/c1-11-12-13-14-20-36-31-47(34(2)30-48(36)56-43-23-18-17-22-40(43)41-32-37(25-28-44(41)56)54-58-50(3,4)51(5,6)59-54)57-45-29-26-38(55-60-52(7,8)53(9,10)61-55)33-42(45)49-39-21-16-15-19-35(39)24-27-46(49)57/h15-19,21-33H,11-14,20H2,1-10H3
InChIKeyYXPXQPKONPXIDT-UHFFFAOYSA-N
MW808.68 g/mol
LogP12.06
Rot. Bonds9

About 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole

7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole (PubChem CID 142373882) has the molecular formula C53H58B2N2O4 and a molecular weight of 808.68 g/mol. Its IUPAC name is 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole.

Molecular Properties

Compound Name7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
PubChem CID142373882
Molecular FormulaC53H58B2N2O4
Molecular Weight808.68 g/mol
Exact Mass808.46
IUPAC Name7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
SMILESCCCCCCc1cc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c4ccccc4ccc32)c(C)cc1-n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C53H58B2N2O4/c1-11-12-13-14-20-36-31-47(34(2)30-48(36)56-43-23-18-17-22-40(43)41-32-37(25-28-44(41)56)54-58-50(3,4)51(5,6)59-54)57-45-29-26-38(55-60-52(7,8)53(9,10)61-55)33-42(45)49-39-21-16-15-19-35(39)24-27-46(49)57/h15-19,21-33H,11-14,20H2,1-10H3
InChIKeyYXPXQPKONPXIDT-UHFFFAOYSA-N
XLogP12.06
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.68
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
The IUPAC name of 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole (CID 142373882) is 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole.
What is the SMILES notation for 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
The canonical SMILES for 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole is CCCCCCc1cc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c4ccccc4ccc32)c(C)cc1-n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
The InChIKey is YXPXQPKONPXIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58B2N2O4/c1-11-12-13-14-20-36-31-47(34(2)30-48(36)56-43-23-18-17-22-40(43)41-32-37(25-28-44(41)56)54-58-50(3,4)51(5,6)59-54)57-45-29-26-38(55-60-52(7,8)53(9,10)61-55)33-42(45)49-39-21-16-15-19-35(39)24-27-46(49)57/h15-19,21-33H,11-14,20H2,1-10H3.
What are the key properties of 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole has a molecular weight of 808.68 g/mol, XLogP of 12.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-hexyl-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole is sourced from PubChem (CID 142373882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).