5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole

C33H21N3O — CID 153320384

IUPAC5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole
SMILES[C-]#[N+]c1ccc(Oc2ccccc2-n2c3ccccc3c3c4ccccc4n(-c4ccccc4)c32)cc1
InChIInChI=1S/C33H21N3O/c1-34-23-19-21-25(22-20-23)37-31-18-10-9-17-30(31)36-29-16-8-6-14-27(29)32-26-13-5-7-15-28(26)35(33(32)36)24-11-3-2-4-12-24/h2-22H
InChIKeyOUCZIBVJBORJCI-UHFFFAOYSA-N
MW475.55 g/mol
LogP9.07
Rot. Bonds4

About 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole

5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole (PubChem CID 153320384) has the molecular formula C33H21N3O and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole.

Molecular Properties

Compound Name5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole
PubChem CID153320384
Molecular FormulaC33H21N3O
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole
SMILES[C-]#[N+]c1ccc(Oc2ccccc2-n2c3ccccc3c3c4ccccc4n(-c4ccccc4)c32)cc1
InChIInChI=1S/C33H21N3O/c1-34-23-19-21-25(22-20-23)37-31-18-10-9-17-30(31)36-29-16-8-6-14-27(29)32-26-13-5-7-15-28(26)35(33(32)36)24-11-3-2-4-12-24/h2-22H
InChIKeyOUCZIBVJBORJCI-UHFFFAOYSA-N
XLogP9.07
TPSA23.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[5-[2-(4-cyanophenoxy)phenyl]indolo[2,3-b]indol-6-yl]phenoxy]benzonitrile
CID 130443198
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
5-[3,5-bis(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-6-phenylindolo[2,3-b]indole;5-[4-[3,5-bis(6-phenylindolo[2,3-b]indol-5-yl)phenyl]phenyl]-6-phenylindolo[2,3-b]indole
CID 159023598
9-(4-isocyanophenyl)carbazole-4-carbonitrile
CID 164818731
2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(4-isocyanophenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166592078
N-(4-isocyanophenyl)-N-methyl-9-phenylcarbazol-3-amine;N-methyl-N,9-diphenylcarbazol-3-amine;N-methyl-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 165110598
5-carbazol-9-yl-3-isocyano-9-(3-isocyanophenyl)carbazole
CID 140760237
2,8-bis(6-phenylindolo[2,3-b]indol-5-yl)dibenzothiophene 5-oxide
CID 140758977
4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 168759515
1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;1-N,4-N-bis(4-methoxyphenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;4-[4-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 161201795
4-methyl-N-(4-methylphenyl)-N-[4-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]aniline
CID 70938011

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole?
The IUPAC name of 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole (CID 153320384) is 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole.
What is the SMILES notation for 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole?
The canonical SMILES for 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole is [C-]#[N+]c1ccc(Oc2ccccc2-n2c3ccccc3c3c4ccccc4n(-c4ccccc4)c32)cc1.
What is the InChIKey of 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole?
The InChIKey is OUCZIBVJBORJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O/c1-34-23-19-21-25(22-20-23)37-31-18-10-9-17-30(31)36-29-16-8-6-14-27(29)32-26-13-5-7-15-28(26)35(33(32)36)24-11-3-2-4-12-24/h2-22H.
What are the key properties of 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole?
5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole has a molecular weight of 475.55 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-isocyanophenoxy)phenyl]-6-phenylindolo[2,3-b]indole is sourced from PubChem (CID 153320384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).