2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline

C73H78Br2N2 — CID 58789466

IUPAC2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2cc3c(-c4ccc(CCCC)cc4)cc(-c4ccc(Br)cc4)nc3cc21
InChIInChI=1S/C73H78Br2N2/c1-5-9-13-15-17-19-43-73(44-20-18-16-14-10-6-2)67-46-58(57-36-42-69-65(45-57)62(53-27-23-51(24-28-53)21-11-7-3)48-70(76-69)55-31-37-59(74)38-32-55)35-41-61(67)64-47-66-63(54-29-25-52(26-30-54)22-12-8-4)49-71(77-72(66)50-68(64)73)56-33-39-60(75)40-34-56/h23-42,45-50H,5-22,43-44H2,1-4H3
InChIKeyVWBBHCMQVRVFNB-UHFFFAOYSA-N
MW1143.25 g/mol
LogP23.10
Rot. Bonds25

About 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline

2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline (PubChem CID 58789466) has the molecular formula C73H78Br2N2 and a molecular weight of 1143.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline
PubChem CID58789466
Molecular FormulaC73H78Br2N2
Molecular Weight1143.25 g/mol
Exact Mass1140.45
IUPAC Name2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2cc3c(-c4ccc(CCCC)cc4)cc(-c4ccc(Br)cc4)nc3cc21
InChIInChI=1S/C73H78Br2N2/c1-5-9-13-15-17-19-43-73(44-20-18-16-14-10-6-2)67-46-58(57-36-42-69-65(45-57)62(53-27-23-51(24-28-53)21-11-7-3)48-70(76-69)55-31-37-59(74)38-32-55)35-41-61(67)64-47-66-63(54-29-25-52(26-30-54)22-12-8-4)49-71(77-72(66)50-68(64)73)56-33-39-60(75)40-34-56/h23-42,45-50H,5-22,43-44H2,1-4H3
InChIKeyVWBBHCMQVRVFNB-UHFFFAOYSA-N
XLogP23.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.25
LogP ≤ 523.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline?
The IUPAC name of 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline (CID 58789466) is 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline.
What is the SMILES notation for 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline?
The canonical SMILES for 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2cc3c(-c4ccc(CCCC)cc4)cc(-c4ccc(Br)cc4)nc3cc21.
What is the InChIKey of 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline?
The InChIKey is VWBBHCMQVRVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78Br2N2/c1-5-9-13-15-17-19-43-73(44-20-18-16-14-10-6-2)67-46-58(57-36-42-69-65(45-57)62(53-27-23-51(24-28-53)21-11-7-3)48-70(76-69)55-31-37-59(74)38-32-55)35-41-61(67)64-47-66-63(54-29-25-52(26-30-54)22-12-8-4)49-71(77-72(66)50-68(64)73)56-33-39-60(75)40-34-56/h23-42,45-50H,5-22,43-44H2,1-4H3.
What are the key properties of 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline?
2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline has a molecular weight of 1143.25 g/mol, XLogP of 23.10, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline is sourced from PubChem (CID 58789466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).