5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole

C40H31N3 — CID 130333673

IUPAC5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccccc2)c2c(n1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C40H31N3/c1-39(2)30-19-11-8-16-25(30)28-23-34-29(22-32(28)39)26-17-10-13-21-33(26)43(34)38-41-36(24-14-6-5-7-15-24)35-27-18-9-12-20-31(27)40(3,4)37(35)42-38/h5-23H,1-4H3
InChIKeyILLXWBQZXKMRNY-UHFFFAOYSA-N
MW553.71 g/mol
LogP9.85
Rot. Bonds2

About 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole

5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole (PubChem CID 130333673) has the molecular formula C40H31N3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole.

Molecular Properties

Compound Name5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
PubChem CID130333673
Molecular FormulaC40H31N3
Molecular Weight553.71 g/mol
Exact Mass553.25
IUPAC Name5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccccc2)c2c(n1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C40H31N3/c1-39(2)30-19-11-8-16-25(30)28-23-34-29(22-32(28)39)26-17-10-13-21-33(26)43(34)38-41-36(24-14-6-5-7-15-24)35-27-18-9-12-20-31(27)40(3,4)37(35)42-38/h5-23H,1-4H3
InChIKeyILLXWBQZXKMRNY-UHFFFAOYSA-N
XLogP9.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 130333683
7-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333620
5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 146392109
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
12-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 130333574
11,11-dimethyl-5-(1-phenylisoquinolin-3-yl)indeno[1,2-b]carbazole
CID 118502176
5-(9,9-dimethyl-4-quinolin-6-ylindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole
CID 146391671
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid
CID 67701227
5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 130334179
5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;methane
CID 160846132
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The IUPAC name of 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole (CID 130333673) is 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole.
What is the SMILES notation for 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The canonical SMILES for 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccccc2)c2c(n1)C(C)(C)c1ccccc1-2.
What is the InChIKey of 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The InChIKey is ILLXWBQZXKMRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3/c1-39(2)30-19-11-8-16-25(30)28-23-34-29(22-32(28)39)26-17-10-13-21-33(26)43(34)38-41-36(24-14-6-5-7-15-24)35-27-18-9-12-20-31(27)40(3,4)37(35)42-38/h5-23H,1-4H3.
What are the key properties of 5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole?
5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole has a molecular weight of 553.71 g/mol, XLogP of 9.85, 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-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole is sourced from PubChem (CID 130333673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).