9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C46H59BN2O2 — CID 134693621

IUPAC9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCn1c2ccccc2c2ccc(-c3ccc4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5n(CCCCCCCC)c4c3)cc21
InChIInChI=1S/C46H59BN2O2/c1-7-9-11-13-15-19-29-48-41-22-18-17-21-37(41)38-26-23-34(31-42(38)48)35-24-27-39-40-28-25-36(47-50-45(3,4)46(5,6)51-47)33-44(40)49(43(39)32-35)30-20-16-14-12-10-8-2/h17-18,21-28,31-33H,7-16,19-20,29-30H2,1-6H3
InChIKeyWHXHBKRNELBWMF-UHFFFAOYSA-N
MW682.80 g/mol
LogP12.59
Rot. Bonds16

About 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 134693621) has the molecular formula C46H59BN2O2 and a molecular weight of 682.80 g/mol. Its IUPAC name is 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID134693621
Molecular FormulaC46H59BN2O2
Molecular Weight682.80 g/mol
Exact Mass682.47
IUPAC Name9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCn1c2ccccc2c2ccc(-c3ccc4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5n(CCCCCCCC)c4c3)cc21
InChIInChI=1S/C46H59BN2O2/c1-7-9-11-13-15-19-29-48-41-22-18-17-21-37(41)38-26-23-34(31-42(38)48)35-24-27-39-40-28-25-36(47-50-45(3,4)46(5,6)51-47)33-44(40)49(43(39)32-35)30-20-16-14-12-10-8-2/h17-18,21-28,31-33H,7-16,19-20,29-30H2,1-6H3
InChIKeyWHXHBKRNELBWMF-UHFFFAOYSA-N
XLogP12.59
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,3-di(9H-carbazol-9-yl)propan-2-ol
CID 1898613
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
2-methyl-5-[9-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186442
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
CID 71578979
2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186441
2-[Bis(1-methylindol-2-yl)methyl]-1-methylindole
CID 12121758
9-(4-Carbazol-9-ylbutyl)carbazole
CID 316311
9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 11318555
9-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 11850073
9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 12177223
9,9'-Diethyl-9H,9'H-3,3'-bicarbazole
CID 12218945

Frequently Asked Questions

What is the IUPAC name of 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 134693621) is 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCCCCCCCn1c2ccccc2c2ccc(-c3ccc4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5n(CCCCCCCC)c4c3)cc21.
What is the InChIKey of 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is WHXHBKRNELBWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59BN2O2/c1-7-9-11-13-15-19-29-48-41-22-18-17-21-37(41)38-26-23-34(31-42(38)48)35-24-27-39-40-28-25-36(47-50-45(3,4)46(5,6)51-47)33-44(40)49(43(39)32-35)30-20-16-14-12-10-8-2/h17-18,21-28,31-33H,7-16,19-20,29-30H2,1-6H3.
What are the key properties of 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 682.80 g/mol, XLogP of 12.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyl-2-(9-octylcarbazol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 134693621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).