12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole

C37H25N3O — CID 130333810

IUPAC12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)nc(-c3ccccc3)c21
InChIInChI=1S/C37H25N3O/c1-37(2)28-17-9-6-16-27(28)33-31(37)32(22-12-4-3-5-13-22)38-36(39-33)40-29-18-10-7-14-23(29)25-20-21-26-24-15-8-11-19-30(24)41-35(26)34(25)40/h3-21H,1-2H3
InChIKeyKHJAIRNNFHCGSJ-UHFFFAOYSA-N
MW527.63 g/mol
LogP9.45
Rot. Bonds2

About 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole

12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 130333810) has the molecular formula C37H25N3O and a molecular weight of 527.63 g/mol. Its IUPAC name is 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID130333810
Molecular FormulaC37H25N3O
Molecular Weight527.63 g/mol
Exact Mass527.20
IUPAC Name12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)nc(-c3ccccc3)c21
InChIInChI=1S/C37H25N3O/c1-37(2)28-17-9-6-16-27(28)33-31(37)32(22-12-4-3-5-13-22)38-36(39-33)40-29-18-10-7-14-23(29)25-20-21-26-24-15-8-11-19-30(24)41-35(26)34(25)40/h3-21H,1-2H3
InChIKeyKHJAIRNNFHCGSJ-UHFFFAOYSA-N
XLogP9.45
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[4-dibenzofuran-2-yl-6-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 163847238
12-(4-phenylquinazolin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 126580317
14-(4-dibenzofuran-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 149430182
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 161378881
11-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 130333933
3-(4,6-diphenylquinazolin-2-yl)-15,15-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602121
12-[4-phenyl-6-[3-[2-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 163732544
12-[3-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 158900614
12-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334407
10-[5,5-dimethyl-4-(4-phenylphenyl)indeno[1,2-d]pyrimidin-2-yl]-1,10-diazaoctacyclo[17.10.1.02,18.03,11.04,9.012,17.023,30.024,29]triaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(30),24,26,28-tetradecaene
CID 163517791
12-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 130333574
12-[2-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 130334090

Frequently Asked Questions

What is the IUPAC name of 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole (CID 130333810) is 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole is CC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)nc(-c3ccccc3)c21.
What is the InChIKey of 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is KHJAIRNNFHCGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O/c1-37(2)28-17-9-6-16-27(28)33-31(37)32(22-12-4-3-5-13-22)38-36(39-33)40-29-18-10-7-14-23(29)25-20-21-26-24-15-8-11-19-30(24)41-35(26)34(25)40/h3-21H,1-2H3.
What are the key properties of 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole?
12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 527.63 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 130333810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).