12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole

C60H64N2O — CID 90085320

IUPAC12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole
SMILESCCCCCCCCc1c(CCCCCCCC)c2c3ccccc3n(-c3cccc(-c4ccc(Oc5ccc(C)cc5)cc4)c3)c2c2c1c1ccccc1n2-c1cccc(C)c1
InChIInChI=1S/C60H64N2O/c1-5-7-9-11-13-15-27-51-52(28-16-14-12-10-8-6-2)58-54-30-18-20-32-56(54)62(60(58)59-57(51)53-29-17-19-31-55(53)61(59)47-25-21-23-44(4)41-47)48-26-22-24-46(42-48)45-35-39-50(40-36-45)63-49-37-33-43(3)34-38-49/h17-26,29-42H,5-16,27-28H2,1-4H3
InChIKeyPSPVITKRQNXULZ-UHFFFAOYSA-N
MW829.18 g/mol
LogP17.76
Rot. Bonds19

About 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole

12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole (PubChem CID 90085320) has the molecular formula C60H64N2O and a molecular weight of 829.18 g/mol. Its IUPAC name is 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole
PubChem CID90085320
Molecular FormulaC60H64N2O
Molecular Weight829.18 g/mol
Exact Mass828.50
IUPAC Name12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole
SMILESCCCCCCCCc1c(CCCCCCCC)c2c3ccccc3n(-c3cccc(-c4ccc(Oc5ccc(C)cc5)cc4)c3)c2c2c1c1ccccc1n2-c1cccc(C)c1
InChIInChI=1S/C60H64N2O/c1-5-7-9-11-13-15-27-51-52(28-16-14-12-10-8-6-2)58-54-30-18-20-32-56(54)62(60(58)59-57(51)53-29-17-19-31-55(53)61(59)47-25-21-23-44(4)41-47)48-26-22-24-46(42-48)45-35-39-50(40-36-45)63-49-37-33-43(3)34-38-49/h17-26,29-42H,5-16,27-28H2,1-4H3
InChIKeyPSPVITKRQNXULZ-UHFFFAOYSA-N
XLogP17.76
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.18
LogP ≤ 517.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 53401213
CID 53401213
CID 58460616
CID 58460616
CID 58905910
CID 58905910
CID 129111501
CID 129111501
CID 129125610
CID 129125610
CID 129133149
CID 129133149
CID 129133170
CID 129133170
CID 134390545
CID 134390545
CID 163660063
CID 163660063
CID 163661372
CID 163661372
CID 374568
CID 374568
CID 59582224
CID 59582224

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole?
The IUPAC name of 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole (CID 90085320) is 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole is CCCCCCCCc1c(CCCCCCCC)c2c3ccccc3n(-c3cccc(-c4ccc(Oc5ccc(C)cc5)cc4)c3)c2c2c1c1ccccc1n2-c1cccc(C)c1.
What is the InChIKey of 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole?
The InChIKey is PSPVITKRQNXULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N2O/c1-5-7-9-11-13-15-27-51-52(28-16-14-12-10-8-6-2)58-54-30-18-20-32-56(54)62(60(58)59-57(51)53-29-17-19-31-55(53)61(59)47-25-21-23-44(4)41-47)48-26-22-24-46(42-48)45-35-39-50(40-36-45)63-49-37-33-43(3)34-38-49/h17-26,29-42H,5-16,27-28H2,1-4H3.
What are the key properties of 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole?
12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole has a molecular weight of 829.18 g/mol, XLogP of 17.76, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-(4-methylphenoxy)phenyl]phenyl]-11-(3-methylphenyl)-5,6-dioctylindolo[2,3-a]carbazole is sourced from PubChem (CID 90085320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).