2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine

C100H76N8 — CID 58435347

IUPAC2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3ncccn3)cc(-c3cc4cc(-c5cc(-c6ncccn6)cc6c5-c5ccccc5C6(C)C)cc5c6cc(-c7cc(-c8ncccn8)cc8c7-c7ccccc7C8(C)C)cc7cc(-c8cc(-c9ncccn9)cc9c8-c8ccccc8C9(C)C)cc(c(c3)c45)c76)c1-2
InChIInChI=1S/C100H76N8/c1-96(2,3)65-28-29-69-81(54-65)100(10,11)85-53-64(95-107-36-21-37-108-95)49-73(91(69)85)58-41-60-40-57(72-48-63(94-105-34-20-35-106-94)52-84-90(72)68-24-14-17-27-80(68)99(84,8)9)43-75-74-42-55(70-46-61(92-101-30-18-31-102-92)50-82-88(70)66-22-12-15-25-78(66)97(82,4)5)38-59-39-56(44-76(86(59)74)77(45-58)87(60)75)71-47-62(93-103-32-19-33-104-93)51-83-89(71)67-23-13-16-26-79(67)98(83,6)7/h12-54H,1-11H3
InChIKeyIIZJFGHBPGIJAQ-UHFFFAOYSA-N
MW1389.76 g/mol
LogP24.76
Rot. Bonds8

About 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine

2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine (PubChem CID 58435347) has the molecular formula C100H76N8 and a molecular weight of 1389.76 g/mol. Its IUPAC name is 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine
PubChem CID58435347
Molecular FormulaC100H76N8
Molecular Weight1389.76 g/mol
Exact Mass1388.62
IUPAC Name2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3ncccn3)cc(-c3cc4cc(-c5cc(-c6ncccn6)cc6c5-c5ccccc5C6(C)C)cc5c6cc(-c7cc(-c8ncccn8)cc8c7-c7ccccc7C8(C)C)cc7cc(-c8cc(-c9ncccn9)cc9c8-c8ccccc8C9(C)C)cc(c(c3)c45)c76)c1-2
InChIInChI=1S/C100H76N8/c1-96(2,3)65-28-29-69-81(54-65)100(10,11)85-53-64(95-107-36-21-37-108-95)49-73(91(69)85)58-41-60-40-57(72-48-63(94-105-34-20-35-106-94)52-84-90(72)68-24-14-17-27-80(68)99(84,8)9)43-75-74-42-55(70-46-61(92-101-30-18-31-102-92)50-82-88(70)66-22-12-15-25-78(66)97(82,4)5)38-59-39-56(44-76(86(59)74)77(45-58)87(60)75)71-47-62(93-103-32-19-33-104-93)51-83-89(71)67-23-13-16-26-79(67)98(83,6)7/h12-54H,1-11H3
InChIKeyIIZJFGHBPGIJAQ-UHFFFAOYSA-N
XLogP24.76
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.76
LogP ≤ 524.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine?
The IUPAC name of 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine (CID 58435347) is 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine.
What is the SMILES notation for 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine?
The canonical SMILES for 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3ncccn3)cc(-c3cc4cc(-c5cc(-c6ncccn6)cc6c5-c5ccccc5C6(C)C)cc5c6cc(-c7cc(-c8ncccn8)cc8c7-c7ccccc7C8(C)C)cc7cc(-c8cc(-c9ncccn9)cc9c8-c8ccccc8C9(C)C)cc(c(c3)c45)c76)c1-2.
What is the InChIKey of 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine?
The InChIKey is IIZJFGHBPGIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H76N8/c1-96(2,3)65-28-29-69-81(54-65)100(10,11)85-53-64(95-107-36-21-37-108-95)49-73(91(69)85)58-41-60-40-57(72-48-63(94-105-34-20-35-106-94)52-84-90(72)68-24-14-17-27-80(68)99(84,8)9)43-75-74-42-55(70-46-61(92-101-30-18-31-102-92)50-82-88(70)66-22-12-15-25-78(66)97(82,4)5)38-59-39-56(44-76(86(59)74)77(45-58)87(60)75)71-47-62(93-103-32-19-33-104-93)51-83-89(71)67-23-13-16-26-79(67)98(83,6)7/h12-54H,1-11H3.
What are the key properties of 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine?
2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine has a molecular weight of 1389.76 g/mol, XLogP of 24.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(7-tert-butyl-9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)-5,11-bis(9,9-dimethyl-2-pyrimidin-2-ylfluoren-4-yl)perylen-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine is sourced from PubChem (CID 58435347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).