5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole

C54H35N3 — CID 146392109

IUPAC5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
SMILESCC1(C)c2ccccc2-c2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-n3c4ccccc4c4cc5ccccc5cc43)nc21
InChIInChI=1S/C54H35N3/c1-53(2)42-22-10-8-21-40(42)49-50(55-52(56-51(49)53)57-47-26-14-9-20-39(47)41-29-32-15-3-4-16-33(32)31-48(41)57)34-27-28-38-37-19-7-13-25-45(37)54(46(38)30-34)43-23-11-5-17-35(43)36-18-6-12-24-44(36)54/h3-31H,1-2H3
InChIKeyAJTKFCNGXPKTRK-UHFFFAOYSA-N
MW725.90 g/mol
LogP13.04
Rot. Bonds2

About 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole

5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole (PubChem CID 146392109) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
PubChem CID146392109
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
SMILESCC1(C)c2ccccc2-c2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-n3c4ccccc4c4cc5ccccc5cc43)nc21
InChIInChI=1S/C54H35N3/c1-53(2)42-22-10-8-21-40(42)49-50(55-52(56-51(49)53)57-47-26-14-9-20-39(47)41-29-32-15-3-4-16-33(32)31-48(41)57)34-27-28-38-37-19-7-13-25-45(37)54(46(38)30-34)43-23-11-5-17-35(43)36-18-6-12-24-44(36)54/h3-31H,1-2H3
InChIKeyAJTKFCNGXPKTRK-UHFFFAOYSA-N
XLogP13.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(9,9-dimethyl-4-quinolin-6-ylindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole
CID 146391671
5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 130333673
7-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333620
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
5-[9,9-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146391602
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 146874125
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
5-[4-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]benzo[b]carbazole
CID 161250463
5-[5,5-dimethyl-4-(9-phenylcarbazol-2-yl)indeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 137433938
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;5-[4-(9,9-diphenylfluoren-3-yl)-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 159767383
9-(4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,3,5-triazin-2-yl)carbazole
CID 163876379
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848

Frequently Asked Questions

What is the IUPAC name of 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole?
The IUPAC name of 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole (CID 146392109) is 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole?
The canonical SMILES for 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole is CC1(C)c2ccccc2-c2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-n3c4ccccc4c4cc5ccccc5cc43)nc21.
What is the InChIKey of 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole?
The InChIKey is AJTKFCNGXPKTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-53(2)42-22-10-8-21-40(42)49-50(55-52(56-51(49)53)57-47-26-14-9-20-39(47)41-29-32-15-3-4-16-33(32)31-48(41)57)34-27-28-38-37-19-7-13-25-45(37)54(46(38)30-34)43-23-11-5-17-35(43)36-18-6-12-24-44(36)54/h3-31H,1-2H3.
What are the key properties of 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole?
5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole has a molecular weight of 725.90 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole is sourced from PubChem (CID 146392109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).