4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole

C47H33N3 — CID 176794704

IUPAC4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6[nH]c7ccccc7c56)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C47H33N3/c1-47(2)38-19-10-17-34(44(38)37-26-32-14-6-7-15-33(32)27-39(37)47)29-22-24-30(25-23-29)42-28-43(50-46(49-42)31-12-4-3-5-13-31)36-18-11-21-41-45(36)35-16-8-9-20-40(35)48-41/h3-28,48H,1-2H3
InChIKeyOETIXYJFYXBEQO-UHFFFAOYSA-N
MW639.80 g/mol
LogP12.24
Rot. Bonds4

About 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole

4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole (PubChem CID 176794704) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole.

Molecular Properties

Compound Name4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole
PubChem CID176794704
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC Name4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6[nH]c7ccccc7c56)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C47H33N3/c1-47(2)38-19-10-17-34(44(38)37-26-32-14-6-7-15-33(32)27-39(37)47)29-22-24-30(25-23-29)42-28-43(50-46(49-42)31-12-4-3-5-13-31)36-18-11-21-41-45(36)35-16-8-9-20-40(35)48-41/h3-28,48H,1-2H3
InChIKeyOETIXYJFYXBEQO-UHFFFAOYSA-N
XLogP12.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794688
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(2-phenylnaphthalen-1-yl)pyrimidine
CID 176795106
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793905
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine
CID 176794260
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794265
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphtho[2,3-b][1]benzofuran-1-yl-2-phenylpyrimidine
CID 176793492
4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 176795041
4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
CID 176794242
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 176794885

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole?
The IUPAC name of 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole (CID 176794704) is 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole.
What is the SMILES notation for 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole?
The canonical SMILES for 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6[nH]c7ccccc7c56)nc(-c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole?
The InChIKey is OETIXYJFYXBEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c1-47(2)38-19-10-17-34(44(38)37-26-32-14-6-7-15-33(32)27-39(37)47)29-22-24-30(25-23-29)42-28-43(50-46(49-42)31-12-4-3-5-13-31)36-18-11-21-41-45(36)35-16-8-9-20-40(35)48-41/h3-28,48H,1-2H3.
What are the key properties of 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole?
4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole has a molecular weight of 639.80 g/mol, XLogP of 12.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole is sourced from PubChem (CID 176794704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).