4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile

C177H103N23 — CID 160689550

IUPAC4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc([N+]#[C-])cc5)cc4n(-c4cc([N+]#[C-])c(-c5nc(C)cc(C)n5)cc4-n4c5cc(-c6ccc(C#N)cc6)ccc5c5ccc(-c6ccc([N+]#[C-])cc6)cc54)c3c2)cc1.[C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cc([N+]#[C-])c(-c5nc(C)cc(C)n5)cc4-n4c5ccccc5c5ccc(-c6ccc(C#N)cc6)cc54)c3c2)cc1
InChIInChI=1S/C65H37N9.C61H35N7.C51H31N7/c1-39-31-40(2)72-65(71-39)57-36-63(73-59-32-46(42-9-7-41(38-66)8-10-42)17-27-53(59)54-28-18-47(33-60(54)73)43-11-21-50(67-3)22-12-43)64(37-58(57)70-6)74-61-34-48(44-13-23-51(68-4)24-14-44)19-29-55(61)56-30-20-49(35-62(56)74)45-15-25-52(69-5)26-16-45;1-64-54-36-60(68-56-19-11-9-17-48(56)50-33-46(29-31-58(50)68)42-26-22-40(38-63)23-27-42)59(34-51(54)61-65-52(43-12-4-2-5-13-43)35-53(66-61)44-14-6-3-7-15-44)67-55-18-10-8-16-47(55)49-32-45(28-30-57(49)67)41-24-20-39(37-62)21-25-41;1-31-25-32(2)56-51(55-31)43-28-49(57-45-11-7-5-9-39(45)41-23-19-36(26-47(41)57)34-15-13-33(30-52)14-16-34)50(29-44(43)54-4)58-46-12-8-6-10-40(46)42-24-20-37(27-48(42)58)35-17-21-38(53-3)22-18-35/h7-37H,1-2H3;2-36H;5-29H,1-2H3
InChIKeyRPFOMLAQJDLQDA-UHFFFAOYSA-N
MW2551.93 g/mol
LogP46.26
Rot. Bonds19

About 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile

4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile (PubChem CID 160689550) has the molecular formula C177H103N23 and a molecular weight of 2551.93 g/mol. Its IUPAC name is 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile
PubChem CID160689550
Molecular FormulaC177H103N23
Molecular Weight2551.93 g/mol
Exact Mass2549.88
IUPAC Name4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc([N+]#[C-])cc5)cc4n(-c4cc([N+]#[C-])c(-c5nc(C)cc(C)n5)cc4-n4c5cc(-c6ccc(C#N)cc6)ccc5c5ccc(-c6ccc([N+]#[C-])cc6)cc54)c3c2)cc1.[C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cc([N+]#[C-])c(-c5nc(C)cc(C)n5)cc4-n4c5ccccc5c5ccc(-c6ccc(C#N)cc6)cc54)c3c2)cc1
InChIInChI=1S/C65H37N9.C61H35N7.C51H31N7/c1-39-31-40(2)72-65(71-39)57-36-63(73-59-32-46(42-9-7-41(38-66)8-10-42)17-27-53(59)54-28-18-47(33-60(54)73)43-11-21-50(67-3)22-12-43)64(37-58(57)70-6)74-61-34-48(44-13-23-51(68-4)24-14-44)19-29-55(61)56-30-20-49(35-62(56)74)45-15-25-52(69-5)26-16-45;1-64-54-36-60(68-56-19-11-9-17-48(56)50-33-46(29-31-58(50)68)42-26-22-40(38-63)23-27-42)59(34-51(54)61-65-52(43-12-4-2-5-13-43)35-53(66-61)44-14-6-3-7-15-44)67-55-18-10-8-16-47(55)49-32-45(28-30-57(49)67)41-24-20-39(37-62)21-25-41;1-31-25-32(2)56-51(55-31)43-28-49(57-45-11-7-5-9-39(45)41-23-19-36(26-47(41)57)34-15-13-33(30-52)14-16-34)50(29-44(43)54-4)58-46-12-8-6-10-40(46)42-24-20-37(27-48(42)58)35-17-21-38(53-3)22-18-35/h7-37H,1-2H3;2-36H;5-29H,1-2H3
InChIKeyRPFOMLAQJDLQDA-UHFFFAOYSA-N
XLogP46.26
TPSA232.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms200
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.93
LogP ≤ 546.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile?
The IUPAC name of 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile (CID 160689550) is 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile?
The canonical SMILES for 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc([N+]#[C-])cc5)cc4n(-c4cc([N+]#[C-])c(-c5nc(C)cc(C)n5)cc4-n4c5cc(-c6ccc(C#N)cc6)ccc5c5ccc(-c6ccc([N+]#[C-])cc6)cc54)c3c2)cc1.[C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cc([N+]#[C-])c(-c5nc(C)cc(C)n5)cc4-n4c5ccccc5c5ccc(-c6ccc(C#N)cc6)cc54)c3c2)cc1.
What is the InChIKey of 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile?
The InChIKey is RPFOMLAQJDLQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N9.C61H35N7.C51H31N7/c1-39-31-40(2)72-65(71-39)57-36-63(73-59-32-46(42-9-7-41(38-66)8-10-42)17-27-53(59)54-28-18-47(33-60(54)73)43-11-21-50(67-3)22-12-43)64(37-58(57)70-6)74-61-34-48(44-13-23-51(68-4)24-14-44)19-29-55(61)56-30-20-49(35-62(56)74)45-15-25-52(69-5)26-16-45;1-64-54-36-60(68-56-19-11-9-17-48(56)50-33-46(29-31-58(50)68)42-26-22-40(38-63)23-27-42)59(34-51(54)61-65-52(43-12-4-2-5-13-43)35-53(66-61)44-14-6-3-7-15-44)67-55-18-10-8-16-47(55)49-32-45(28-30-57(49)67)41-24-20-39(37-62)21-25-41;1-31-25-32(2)56-51(55-31)43-28-49(57-45-11-7-5-9-39(45)41-23-19-36(26-47(41)57)34-15-13-33(30-52)14-16-34)50(29-44(43)54-4)58-46-12-8-6-10-40(46)42-24-20-37(27-48(42)58)35-17-21-38(53-3)22-18-35/h7-37H,1-2H3;2-36H;5-29H,1-2H3.
What are the key properties of 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile?
4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 2551.93 g/mol, XLogP of 46.26, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 160689550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).