6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole

C48H34N2O4 — CID 170680344

IUPAC6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole
SMILESC#CCOc1cccc(C2c3c(n(CC#C)c4ccccc34)C(c3cccc(OCC#C)c3OCC#C)c3c2n(CC#C)c2ccccc32)c1OCC#C
InChIInChI=1S/C48H34N2O4/c1-7-27-49-37-23-15-13-19-33(37)41-44(36-22-18-26-40(52-30-10-4)48(36)54-32-12-6)46-42(34-20-14-16-24-38(34)50(46)28-8-2)43(45(41)49)35-21-17-25-39(51-29-9-3)47(35)53-31-11-5/h1-6,13-26,43-44H,27-32H2
InChIKeyWQBKBLWBTDDZML-UHFFFAOYSA-N
MW702.81 g/mol
LogP7.58
Rot. Bonds12

About 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole

6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole (PubChem CID 170680344) has the molecular formula C48H34N2O4 and a molecular weight of 702.81 g/mol. Its IUPAC name is 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole.

Molecular Properties

Compound Name6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole
PubChem CID170680344
Molecular FormulaC48H34N2O4
Molecular Weight702.81 g/mol
Exact Mass702.25
IUPAC Name6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole
SMILESC#CCOc1cccc(C2c3c(n(CC#C)c4ccccc34)C(c3cccc(OCC#C)c3OCC#C)c3c2n(CC#C)c2ccccc32)c1OCC#C
InChIInChI=1S/C48H34N2O4/c1-7-27-49-37-23-15-13-19-33(37)41-44(36-22-18-26-40(52-30-10-4)48(36)54-32-12-6)46-42(34-20-14-16-24-38(34)50(46)28-8-2)43(45(41)49)35-21-17-25-39(51-29-9-3)47(35)53-31-11-5/h1-6,13-26,43-44H,27-32H2
InChIKeyWQBKBLWBTDDZML-UHFFFAOYSA-N
XLogP7.58
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole?
The IUPAC name of 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole (CID 170680344) is 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole.
What is the SMILES notation for 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole?
The canonical SMILES for 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole is C#CCOc1cccc(C2c3c(n(CC#C)c4ccccc34)C(c3cccc(OCC#C)c3OCC#C)c3c2n(CC#C)c2ccccc32)c1OCC#C.
What is the InChIKey of 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole?
The InChIKey is WQBKBLWBTDDZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O4/c1-7-27-49-37-23-15-13-19-33(37)41-44(36-22-18-26-40(52-30-10-4)48(36)54-32-12-6)46-42(34-20-14-16-24-38(34)50(46)28-8-2)43(45(41)49)35-21-17-25-39(51-29-9-3)47(35)53-31-11-5/h1-6,13-26,43-44H,27-32H2.
What are the key properties of 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole?
6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole has a molecular weight of 702.81 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole is sourced from PubChem (CID 170680344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).