3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine

C46H33N — CID 89296805

IUPAC3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(C4=C5C=CC6=C7C(=CC=C(C=C4)C57)C4N=CC(c5ccccc5)=CC4=C6)cc3)cc21
InChIInChI=1S/C46H33N/c1-46(2)41-11-7-6-10-37(41)38-21-18-32(26-42(38)46)29-12-14-30(15-13-29)36-20-16-31-17-23-40-44-33(19-22-39(36)43(31)44)24-34-25-35(27-47-45(34)40)28-8-4-3-5-9-28/h3-27,43,45H,1-2H3
InChIKeyUVTQVOLSBRYJEP-UHFFFAOYSA-N
MW599.78 g/mol
LogP10.81
Rot. Bonds3

About 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine

3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine (PubChem CID 89296805) has the molecular formula C46H33N and a molecular weight of 599.78 g/mol. Its IUPAC name is 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine.

Molecular Properties

Compound Name3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine
PubChem CID89296805
Molecular FormulaC46H33N
Molecular Weight599.78 g/mol
Exact Mass599.26
IUPAC Name3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(C4=C5C=CC6=C7C(=CC=C(C=C4)C57)C4N=CC(c5ccccc5)=CC4=C6)cc3)cc21
InChIInChI=1S/C46H33N/c1-46(2)41-11-7-6-10-37(41)38-21-18-32(26-42(38)46)29-12-14-30(15-13-29)36-20-16-31-17-23-40-44-33(19-22-39(36)43(31)44)24-34-25-35(27-47-45(34)40)28-8-4-3-5-9-28/h3-27,43,45H,1-2H3
InChIKeyUVTQVOLSBRYJEP-UHFFFAOYSA-N
XLogP10.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine?
The IUPAC name of 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine (CID 89296805) is 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine.
What is the SMILES notation for 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine?
The canonical SMILES for 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine is CC1(C)c2ccccc2-c2ccc(-c3ccc(C4=C5C=CC6=C7C(=CC=C(C=C4)C57)C4N=CC(c5ccccc5)=CC4=C6)cc3)cc21.
What is the InChIKey of 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine?
The InChIKey is UVTQVOLSBRYJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N/c1-46(2)41-11-7-6-10-37(41)38-21-18-32(26-42(38)46)29-12-14-30(15-13-29)36-20-16-31-17-23-40-44-33(19-22-39(36)43(31)44)24-34-25-35(27-47-45(34)40)28-8-4-3-5-9-28/h3-27,43,45H,1-2H3.
What are the key properties of 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine?
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine has a molecular weight of 599.78 g/mol, XLogP of 10.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-8-phenyl-10a,12b-dihydropyreno[1,2-b]pyridine is sourced from PubChem (CID 89296805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).