3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile

C186H109N21OS — CID 159731201

IUPAC3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C78H47N11.C54H31N5O.C54H31N5S/c1-80-62-37-21-36-58(43-62)64-47-61(68-48-67(51-23-8-2-9-24-51)81-72(82-68)52-25-10-3-11-26-52)46-63(57-35-20-22-50(42-57)49-79)71(64)89-69-40-38-59(77-85-73(53-27-12-4-13-28-53)83-74(86-77)54-29-14-5-15-30-54)44-65(69)66-45-60(39-41-70(66)89)78-87-75(55-31-16-6-17-32-55)84-76(88-78)56-33-18-7-19-34-56;2*1-56-40-21-13-20-38(29-40)45-31-39(47-32-46(35-15-4-2-5-16-35)57-54(58-47)36-17-6-3-7-18-36)30-44(37-19-12-14-34(28-37)33-55)52(45)59-48-24-10-8-23-43(48)51-49(59)27-26-42-41-22-9-11-25-50(41)60-53(42)51/h2-48H;2*2-32H
InChIKeyNBGHLSBAUOJALR-UHFFFAOYSA-N
MW2686.13 g/mol
LogP47.63
Rot. Bonds24

About 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile

3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 159731201) has the molecular formula C186H109N21OS and a molecular weight of 2686.13 g/mol. Its IUPAC name is 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
PubChem CID159731201
Molecular FormulaC186H109N21OS
Molecular Weight2686.13 g/mol
Exact Mass2683.88
IUPAC Name3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C78H47N11.C54H31N5O.C54H31N5S/c1-80-62-37-21-36-58(43-62)64-47-61(68-48-67(51-23-8-2-9-24-51)81-72(82-68)52-25-10-3-11-26-52)46-63(57-35-20-22-50(42-57)49-79)71(64)89-69-40-38-59(77-85-73(53-27-12-4-13-28-53)83-74(86-77)54-29-14-5-15-30-54)44-65(69)66-45-60(39-41-70(66)89)78-87-75(55-31-16-6-17-32-55)84-76(88-78)56-33-18-7-19-34-56;2*1-56-40-21-13-20-38(29-40)45-31-39(47-32-46(35-15-4-2-5-16-35)57-54(58-47)36-17-6-3-7-18-36)30-44(37-19-12-14-34(28-37)33-55)52(45)59-48-24-10-8-23-43(48)51-49(59)27-26-42-41-22-9-11-25-50(41)60-53(42)51/h2-48H;2*2-32H
InChIKeyNBGHLSBAUOJALR-UHFFFAOYSA-N
XLogP47.63
TPSA267.06 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002686.13
LogP ≤ 547.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656610
12-[3-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinolin-4-yl]benzonitrile
CID 160716800
2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
CID 155656586
5-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 153432252
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664673
2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155656677
5-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;9-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-14-phenyl-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;9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylphenyl]carbazole
CID 160601837
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(3-cyanophenyl)phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035743

Frequently Asked Questions

What is the IUPAC name of 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The IUPAC name of 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (CID 159731201) is 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1.
What is the InChIKey of 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The InChIKey is NBGHLSBAUOJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47N11.C54H31N5O.C54H31N5S/c1-80-62-37-21-36-58(43-62)64-47-61(68-48-67(51-23-8-2-9-24-51)81-72(82-68)52-25-10-3-11-26-52)46-63(57-35-20-22-50(42-57)49-79)71(64)89-69-40-38-59(77-85-73(53-27-12-4-13-28-53)83-74(86-77)54-29-14-5-15-30-54)44-65(69)66-45-60(39-41-70(66)89)78-87-75(55-31-16-6-17-32-55)84-76(88-78)56-33-18-7-19-34-56;2*1-56-40-21-13-20-38(29-40)45-31-39(47-32-46(35-15-4-2-5-16-35)57-54(58-47)36-17-6-3-7-18-36)30-44(37-19-12-14-34(28-37)33-55)52(45)59-48-24-10-8-23-43(48)51-49(59)27-26-42-41-22-9-11-25-50(41)60-53(42)51/h2-48H;2*2-32H.
What are the key properties of 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 2686.13 g/mol, XLogP of 47.63, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 159731201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).