3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole

C65H47N3 — CID 118123016

IUPAC3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole
SMILESC1=CC(c2cc(-c3ccccc3)nc(-c3cccc(C4C=Cc5c(c6ccccc6n5-c5ccc(-c6cccc7c6C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc5)C4)c3)n2)=CCC1
InChIInChI=1S/C65H47N3/c1-5-19-45(20-6-1)59-43-60(46-21-7-2-8-22-46)67-64(66-59)49-24-17-23-47(41-49)48-37-40-62-57(42-48)55-30-14-16-34-61(55)68(62)52-38-35-44(36-39-52)53-31-18-32-56-54-29-13-15-33-58(54)65(63(53)56,50-25-9-3-10-26-50)51-27-11-4-12-28-51/h1,3-7,9-41,43,48H,2,8,42H2
InChIKeyLXAGEKIURTVQOV-UHFFFAOYSA-N
MW870.11 g/mol
LogP15.87
Rot. Bonds8

About 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole

3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole (PubChem CID 118123016) has the molecular formula C65H47N3 and a molecular weight of 870.11 g/mol. Its IUPAC name is 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole
PubChem CID118123016
Molecular FormulaC65H47N3
Molecular Weight870.11 g/mol
Exact Mass869.38
IUPAC Name3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole
SMILESC1=CC(c2cc(-c3ccccc3)nc(-c3cccc(C4C=Cc5c(c6ccccc6n5-c5ccc(-c6cccc7c6C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc5)C4)c3)n2)=CCC1
InChIInChI=1S/C65H47N3/c1-5-19-45(20-6-1)59-43-60(46-21-7-2-8-22-46)67-64(66-59)49-24-17-23-47(41-49)48-37-40-62-57(42-48)55-30-14-16-34-61(55)68(62)52-38-35-44(36-39-52)53-31-18-32-56-54-29-13-15-33-58(54)65(63(53)56,50-25-9-3-10-26-50)51-27-11-4-12-28-51/h1,3-7,9-41,43,48H,2,8,42H2
InChIKeyLXAGEKIURTVQOV-UHFFFAOYSA-N
XLogP15.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.11
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
11-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-15-thia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 148544162
9-[3-[8-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381788
9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381386
11-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-diphenylindeno[2,1-a]carbazole
CID 131973034
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891
3-[8-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenyl-3,4-dihydrocarbazole
CID 166953173
9-[4-carbazol-9-yl-2-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole
CID 155071269
9-[4-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 167257276
9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
9-[4-[4-[9-[4-[4-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]carbazole
CID 138548370
2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine
CID 145452827

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole?
The IUPAC name of 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole (CID 118123016) is 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole.
What is the SMILES notation for 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole?
The canonical SMILES for 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole is C1=CC(c2cc(-c3ccccc3)nc(-c3cccc(C4C=Cc5c(c6ccccc6n5-c5ccc(-c6cccc7c6C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc5)C4)c3)n2)=CCC1.
What is the InChIKey of 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole?
The InChIKey is LXAGEKIURTVQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H47N3/c1-5-19-45(20-6-1)59-43-60(46-21-7-2-8-22-46)67-64(66-59)49-24-17-23-47(41-49)48-37-40-62-57(42-48)55-30-14-16-34-61(55)68(62)52-38-35-44(36-39-52)53-31-18-32-56-54-29-13-15-33-58(54)65(63(53)56,50-25-9-3-10-26-50)51-27-11-4-12-28-51/h1,3-7,9-41,43,48H,2,8,42H2.
What are the key properties of 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole?
3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole has a molecular weight of 870.11 g/mol, XLogP of 15.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-[4-(9,9-diphenylfluoren-1-yl)phenyl]-3,4-dihydrocarbazole is sourced from PubChem (CID 118123016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).