2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile

C96H54N20 — CID 146546508

IUPAC2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ncc1-n1c2ccc(-c3ncccn3)cc2c2ccc(-c3ccnc(-c4ccc5c6ccc(-c7ncccn7)cc6n(-c6cc(-c7ccccc7C#N)c(-n7c8cc(-c9ncccn9)ccc8c8ccc(-c9ncccn9)cc87)cn6)c5c4)n3)cc21
InChIInChI=1S/C96H54N20/c97-53-64-12-1-3-14-66(64)76-51-89(115-79-17-6-5-16-68(79)74-44-59(24-31-81(74)115)92-101-35-8-36-102-92)110-55-87(76)113-80-30-23-58(91-99-33-7-34-100-91)45-75(80)73-25-18-57(46-82(73)113)78-32-43-109-96(112-78)63-22-29-72-71-28-21-62(95-107-41-11-42-108-95)49-85(71)116(86(72)50-63)90-52-77(67-15-4-2-13-65(67)54-98)88(56-111-90)114-83-47-60(93-103-37-9-38-104-93)19-26-69(83)70-27-20-61(48-84(70)114)94-105-39-10-40-106-94/h1-52,55-56H
InChIKeyXTLQDACIFKEPIK-UHFFFAOYSA-N
MW1487.63 g/mol
LogP20.35
Rot. Bonds13

About 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile

2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile (PubChem CID 146546508) has the molecular formula C96H54N20 and a molecular weight of 1487.63 g/mol. Its IUPAC name is 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
PubChem CID146546508
Molecular FormulaC96H54N20
Molecular Weight1487.63 g/mol
Exact Mass1486.48
IUPAC Name2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ncc1-n1c2ccc(-c3ncccn3)cc2c2ccc(-c3ccnc(-c4ccc5c6ccc(-c7ncccn7)cc6n(-c6cc(-c7ccccc7C#N)c(-n7c8cc(-c9ncccn9)ccc8c8ccc(-c9ncccn9)cc87)cn6)c5c4)n3)cc21
InChIInChI=1S/C96H54N20/c97-53-64-12-1-3-14-66(64)76-51-89(115-79-17-6-5-16-68(79)74-44-59(24-31-81(74)115)92-101-35-8-36-102-92)110-55-87(76)113-80-30-23-58(91-99-33-7-34-100-91)45-75(80)73-25-18-57(46-82(73)113)78-32-43-109-96(112-78)63-22-29-72-71-28-21-62(95-107-41-11-42-108-95)49-85(71)116(86(72)50-63)90-52-77(67-15-4-2-13-65(67)54-98)88(56-111-90)114-83-47-60(93-103-37-9-38-104-93)19-26-69(83)70-27-20-61(48-84(70)114)94-105-39-10-40-106-94/h1-52,55-56H
InChIKeyXTLQDACIFKEPIK-UHFFFAOYSA-N
XLogP20.35
TPSA247.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.63
LogP ≤ 520.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile (CID 146546508) is 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile is N#Cc1ccccc1-c1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ncc1-n1c2ccc(-c3ncccn3)cc2c2ccc(-c3ccnc(-c4ccc5c6ccc(-c7ncccn7)cc6n(-c6cc(-c7ccccc7C#N)c(-n7c8cc(-c9ncccn9)ccc8c8ccc(-c9ncccn9)cc87)cn6)c5c4)n3)cc21.
What is the InChIKey of 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The InChIKey is XTLQDACIFKEPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H54N20/c97-53-64-12-1-3-14-66(64)76-51-89(115-79-17-6-5-16-68(79)74-44-59(24-31-81(74)115)92-101-35-8-36-102-92)110-55-87(76)113-80-30-23-58(91-99-33-7-34-100-91)45-75(80)73-25-18-57(46-82(73)113)78-32-43-109-96(112-78)63-22-29-72-71-28-21-62(95-107-41-11-42-108-95)49-85(71)116(86(72)50-63)90-52-77(67-15-4-2-13-65(67)54-98)88(56-111-90)114-83-47-60(93-103-37-9-38-104-93)19-26-69(83)70-27-20-61(48-84(70)114)94-105-39-10-40-106-94/h1-52,55-56H.
What are the key properties of 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile has a molecular weight of 1487.63 g/mol, XLogP of 20.35, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[9-[4-(2-cyanophenyl)-5-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 146546508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).