1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole

C47H35N3 — CID 129312379

IUPAC1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccccc3-c3cccc4c5ccccc5n(C5N=C(c6ccccc6)c6ccccc6N5)c34)cc21
InChIInChI=1S/C47H35N3/c1-47(2)40-24-11-8-19-34(40)35-28-27-31(29-41(35)47)32-17-6-7-18-33(32)37-22-14-23-38-36-20-10-13-26-43(36)50(45(37)38)46-48-42-25-12-9-21-39(42)44(49-46)30-15-4-3-5-16-30/h3-29,46,48H,1-2H3
InChIKeySJDFZMJSUNFZAF-UHFFFAOYSA-N
MW641.82 g/mol
LogP11.85
Rot. Bonds4

About 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole

1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole (PubChem CID 129312379) has the molecular formula C47H35N3 and a molecular weight of 641.82 g/mol. Its IUPAC name is 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole.

Molecular Properties

Compound Name1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole
PubChem CID129312379
Molecular FormulaC47H35N3
Molecular Weight641.82 g/mol
Exact Mass641.28
IUPAC Name1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccccc3-c3cccc4c5ccccc5n(C5N=C(c6ccccc6)c6ccccc6N5)c34)cc21
InChIInChI=1S/C47H35N3/c1-47(2)40-24-11-8-19-34(40)35-28-27-31(29-41(35)47)32-17-6-7-18-33(32)37-22-14-23-38-36-20-10-13-26-43(36)50(45(37)38)46-48-42-25-12-9-21-39(42)44(49-46)30-15-4-3-5-16-30/h3-29,46,48H,1-2H3
InChIKeySJDFZMJSUNFZAF-UHFFFAOYSA-N
XLogP11.85
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole?
The IUPAC name of 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole (CID 129312379) is 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole.
What is the SMILES notation for 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole?
The canonical SMILES for 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole is CC1(C)c2ccccc2-c2ccc(-c3ccccc3-c3cccc4c5ccccc5n(C5N=C(c6ccccc6)c6ccccc6N5)c34)cc21.
What is the InChIKey of 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole?
The InChIKey is SJDFZMJSUNFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3/c1-47(2)40-24-11-8-19-34(40)35-28-27-31(29-41(35)47)32-17-6-7-18-33(32)37-22-14-23-38-36-20-10-13-26-43(36)50(45(37)38)46-48-42-25-12-9-21-39(42)44(49-46)30-15-4-3-5-16-30/h3-29,46,48H,1-2H3.
What are the key properties of 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole?
1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole has a molecular weight of 641.82 g/mol, XLogP of 11.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole is sourced from PubChem (CID 129312379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).