3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole

C57H41N5O — CID 163878169

IUPAC3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole
SMILESCc1cc(-n2c3ccccc3c3c2c2c(n3-c3ccccc3)C=CCC2)ccc1-c1cc(-c2ccc(-n3c4ccccc4c4c3c3ccccc3n4-c3ccccc3)cc2C)on1
InChIInChI=1S/C57H41N5O/c1-36-33-40(61-51-27-15-11-23-46(51)54-56(61)44-21-9-13-25-49(44)59(54)38-17-5-3-6-18-38)29-31-42(36)48-35-53(63-58-48)43-32-30-41(34-37(43)2)62-52-28-16-12-24-47(52)55-57(62)45-22-10-14-26-50(45)60(55)39-19-7-4-8-20-39/h3-8,10-20,22-35H,9,21H2,1-2H3
InChIKeyPQSSIWCLDADHKL-UHFFFAOYSA-N
MW811.99 g/mol
LogP14.51
Rot. Bonds6

About 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole

3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole (PubChem CID 163878169) has the molecular formula C57H41N5O and a molecular weight of 811.99 g/mol. Its IUPAC name is 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole
PubChem CID163878169
Molecular FormulaC57H41N5O
Molecular Weight811.99 g/mol
Exact Mass811.33
IUPAC Name3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole
SMILESCc1cc(-n2c3ccccc3c3c2c2c(n3-c3ccccc3)C=CCC2)ccc1-c1cc(-c2ccc(-n3c4ccccc4c4c3c3ccccc3n4-c3ccccc3)cc2C)on1
InChIInChI=1S/C57H41N5O/c1-36-33-40(61-51-27-15-11-23-46(51)54-56(61)44-21-9-13-25-49(44)59(54)38-17-5-3-6-18-38)29-31-42(36)48-35-53(63-58-48)43-32-30-41(34-37(43)2)62-52-28-16-12-24-47(52)55-57(62)45-22-10-14-26-50(45)60(55)39-19-7-4-8-20-39/h3-8,10-20,22-35H,9,21H2,1-2H3
InChIKeyPQSSIWCLDADHKL-UHFFFAOYSA-N
XLogP14.51
TPSA45.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 88912475
9-[4-[4-(3,4-dihydrocarbazol-9-yl)-2-methylcyclohexa-1,3-dien-1-yl]-3-methylphenyl]carbazole
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5-(3-carbazol-9-ylphenyl)-11-[3-(12-phenyl-1,2-dihydroindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-b]carbazole
CID 88950410
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5,11-bis(4-methylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
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9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
11-phenyl-12-[4-(11-phenyl-7,8-dihydroindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole?
The IUPAC name of 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole (CID 163878169) is 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole?
The canonical SMILES for 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole is Cc1cc(-n2c3ccccc3c3c2c2c(n3-c3ccccc3)C=CCC2)ccc1-c1cc(-c2ccc(-n3c4ccccc4c4c3c3ccccc3n4-c3ccccc3)cc2C)on1.
What is the InChIKey of 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole?
The InChIKey is PQSSIWCLDADHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5O/c1-36-33-40(61-51-27-15-11-23-46(51)54-56(61)44-21-9-13-25-49(44)59(54)38-17-5-3-6-18-38)29-31-42(36)48-35-53(63-58-48)43-32-30-41(34-37(43)2)62-52-28-16-12-24-47(52)55-57(62)45-22-10-14-26-50(45)60(55)39-19-7-4-8-20-39/h3-8,10-20,22-35H,9,21H2,1-2H3.
What are the key properties of 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole?
3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole has a molecular weight of 811.99 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(5-phenyl-8,9-dihydroindolo[3,2-b]indol-10-yl)phenyl]-5-[2-methyl-4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]-1,2-oxazole is sourced from PubChem (CID 163878169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).