bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C95H103B2Br4NO5 — CID 158465352

IUPACbis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C60H76B2O4.C22H19Br2N.C13H8Br2O/c1-11-13-15-17-19-25-39-59(40-26-20-18-16-14-12-2)51-29-23-21-27-47(51)49-42-54-50(41-53(49)59)48-28-22-24-30-52(48)60(54,43-31-35-45(36-32-43)61-63-55(3,4)56(5,6)64-61)44-33-37-46(38-34-44)62-65-57(7,8)58(9,10)66-62;1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h21-24,27-38,41-42H,11-20,25-26,39-40H2,1-10H3;4-13H,1-3H3;1-8H
InChIKeyHFRLSKSZIPNYTQ-UHFFFAOYSA-N
MW1680.11 g/mol
LogP26.46
Rot. Bonds21

About bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158465352) has the molecular formula C95H103B2Br4NO5 and a molecular weight of 1680.11 g/mol. Its IUPAC name is bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namebis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158465352
Molecular FormulaC95H103B2Br4NO5
Molecular Weight1680.11 g/mol
Exact Mass1675.48
IUPAC Namebis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C60H76B2O4.C22H19Br2N.C13H8Br2O/c1-11-13-15-17-19-25-39-59(40-26-20-18-16-14-12-2)51-29-23-21-27-47(51)49-42-54-50(41-53(49)59)48-28-22-24-30-52(48)60(54,43-31-35-45(36-32-43)61-63-55(3,4)56(5,6)64-61)44-33-37-46(38-34-44)62-65-57(7,8)58(9,10)66-62;1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h21-24,27-38,41-42H,11-20,25-26,39-40H2,1-10H3;4-13H,1-3H3;1-8H
InChIKeyHFRLSKSZIPNYTQ-UHFFFAOYSA-N
XLogP26.46
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001680.11
LogP ≤ 526.46
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 bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

ZINC 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one
CID 139260821
2'-Bromo-5'-phenylspiro[anthracene-10,7'-indeno[2,1-b]carbazole]-9-one
CID 71249557
4-Bromo-5-(9-phenylcarbazol-3-yl)fluoren-9-one
CID 90125841
4-Bromo-5-(6,9-diphenylcarbazol-3-yl)fluoren-9-one
CID 118020086
1-[2-[3-(4-Ethyl-9,9'-spirobi[fluorene]-3-yl)-2-methyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]ethanone
CID 123495954
4-Bromo-5-(9-phenyl-6-prop-1-en-2-ylcarbazol-3-yl)fluoren-9-one
CID 123714243
3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde
CID 145163293
4-bromo-5-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]fluoren-9-one
CID 155356717
CID 157152933
CID 157152933
N,N-bis(4-bromophenyl)-9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-amine;9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
CID 157162323
2-bromo-10H-anthracen-9-one;2-chloro-4,6-diphenylpyridine;methane;2-(9-phenylcarbazol-3-yl)-10H-anthracen-9-one;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157439720
3-[9,9,18,18,27,27-Hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;methane;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 157490818

Frequently Asked Questions

What is the IUPAC name of bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158465352) is bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=C(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HFRLSKSZIPNYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76B2O4.C22H19Br2N.C13H8Br2O/c1-11-13-15-17-19-25-39-59(40-26-20-18-16-14-12-2)51-29-23-21-27-47(51)49-42-54-50(41-53(49)59)48-28-22-24-30-52(48)60(54,43-31-35-45(36-32-43)61-63-55(3,4)56(5,6)64-61)44-33-37-46(38-34-44)62-65-57(7,8)58(9,10)66-62;1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h21-24,27-38,41-42H,11-20,25-26,39-40H2,1-10H3;4-13H,1-3H3;1-8H.
What are the key properties of bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1680.11 g/mol, XLogP of 26.46, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromophenyl)methanone;3,6-dibromo-9-(4-tert-butylphenyl)carbazole;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158465352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).