3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile

C96H54N20 — CID 146543833

IUPAC3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4cc(-c5ncccn5)ccc4c4ccc(-c5nccc(-c6cc(C#N)cc(-c7cc(-n8c9ccccc9c9cc(-c%10ncccn%10)ccc98)ncc7-n7c8ccccc8c8cc(-c9ncccn9)ccc87)c6)n5)cc43)ncc2-n2c3cc(-c4cnccn4)ccc3c3ccc(-c4ncccn4)cc32)c1
InChIInChI=1S/C96H54N20/c97-52-57-10-5-11-59(40-57)74-50-91(111-55-88(74)114-84-46-60(79-54-99-38-39-100-79)16-22-70(84)71-23-17-63(47-85(71)114)94-105-33-8-34-106-94)116-86-48-64(95-107-35-9-36-108-95)18-24-72(86)73-25-19-65(49-87(73)116)96-109-37-28-78(112-96)67-42-58(53-98)41-66(43-67)75-51-90(115-81-15-4-2-13-69(81)77-45-62(21-27-83(77)115)93-103-31-7-32-104-93)110-56-89(75)113-80-14-3-1-12-68(80)76-44-61(20-26-82(76)113)92-101-29-6-30-102-92/h1-51,54-56H
InChIKeyVYTUOHSGUADWJH-UHFFFAOYSA-N
MW1487.63 g/mol
LogP20.35
Rot. Bonds13

About 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile

3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 146543833) has the molecular formula C96H54N20 and a molecular weight of 1487.63 g/mol. Its IUPAC name is 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile
PubChem CID146543833
Molecular FormulaC96H54N20
Molecular Weight1487.63 g/mol
Exact Mass1486.48
IUPAC Name3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4cc(-c5ncccn5)ccc4c4ccc(-c5nccc(-c6cc(C#N)cc(-c7cc(-n8c9ccccc9c9cc(-c%10ncccn%10)ccc98)ncc7-n7c8ccccc8c8cc(-c9ncccn9)ccc87)c6)n5)cc43)ncc2-n2c3cc(-c4cnccn4)ccc3c3ccc(-c4ncccn4)cc32)c1
InChIInChI=1S/C96H54N20/c97-52-57-10-5-11-59(40-57)74-50-91(111-55-88(74)114-84-46-60(79-54-99-38-39-100-79)16-22-70(84)71-23-17-63(47-85(71)114)94-105-33-8-34-106-94)116-86-48-64(95-107-35-9-36-108-95)18-24-72(86)73-25-19-65(49-87(73)116)96-109-37-28-78(112-96)67-42-58(53-98)41-66(43-67)75-51-90(115-81-15-4-2-13-69(81)77-45-62(21-27-83(77)115)93-103-31-7-32-104-93)110-56-89(75)113-80-14-3-1-12-68(80)76-44-61(20-26-82(76)113)92-101-29-6-30-102-92/h1-51,54-56H
InChIKeyVYTUOHSGUADWJH-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 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile (CID 146543833) is 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4cc(-c5ncccn5)ccc4c4ccc(-c5nccc(-c6cc(C#N)cc(-c7cc(-n8c9ccccc9c9cc(-c%10ncccn%10)ccc98)ncc7-n7c8ccccc8c8cc(-c9ncccn9)ccc87)c6)n5)cc43)ncc2-n2c3cc(-c4cnccn4)ccc3c3ccc(-c4ncccn4)cc32)c1.
What is the InChIKey of 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is VYTUOHSGUADWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H54N20/c97-52-57-10-5-11-59(40-57)74-50-91(111-55-88(74)114-84-46-60(79-54-99-38-39-100-79)16-22-70(84)71-23-17-63(47-85(71)114)94-105-33-8-34-106-94)116-86-48-64(95-107-35-9-36-108-95)18-24-72(86)73-25-19-65(49-87(73)116)96-109-37-28-78(112-96)67-42-58(53-98)41-66(43-67)75-51-90(115-81-15-4-2-13-69(81)77-45-62(21-27-83(77)115)93-103-31-7-32-104-93)110-56-89(75)113-80-14-3-1-12-68(80)76-44-61(20-26-82(76)113)92-101-29-6-30-102-92/h1-51,54-56H.
What are the key properties of 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile?
3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]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 3-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]-5-[2-[9-[4-(3-cyanophenyl)-5-(2-pyrazin-2-yl-7-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 146543833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).