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

C40H29N — CID 89296767

IUPAC3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(C4=C5C=CC6=C7C(=CC=C(C=C4)C57)C4N=CC=CC4=C6)cc3)cc21
InChIInChI=1S/C40H29N/c1-40(2)35-8-4-3-7-31(35)32-18-15-27(23-36(32)40)24-9-11-25(12-10-24)30-17-13-26-14-20-34-38-28(16-19-33(30)37(26)38)22-29-6-5-21-41-39(29)34/h3-23,37,39H,1-2H3
InChIKeyVDAATAMFVQCXER-UHFFFAOYSA-N
MW523.68 g/mol
LogP9.28
Rot. Bonds2

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

3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine (PubChem CID 89296767) has the molecular formula C40H29N and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine.

Molecular Properties

Compound Name3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine
PubChem CID89296767
Molecular FormulaC40H29N
Molecular Weight523.68 g/mol
Exact Mass523.23
IUPAC Name3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(C4=C5C=CC6=C7C(=CC=C(C=C4)C57)C4N=CC=CC4=C6)cc3)cc21
InChIInChI=1S/C40H29N/c1-40(2)35-8-4-3-7-31(35)32-18-15-27(23-36(32)40)24-9-11-25(12-10-24)30-17-13-26-14-20-34-38-28(16-19-33(30)37(26)38)22-29-6-5-21-41-39(29)34/h3-23,37,39H,1-2H3
InChIKeyVDAATAMFVQCXER-UHFFFAOYSA-N
XLogP9.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 59.28
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]-10a,12b-dihydropyreno[1,2-b]pyridine?
The IUPAC name of 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine (CID 89296767) is 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine.
What is the SMILES notation for 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine?
The canonical SMILES for 3-[4-(9,9-dimethylfluoren-2-yl)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=CC4=C6)cc3)cc21.
What is the InChIKey of 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine?
The InChIKey is VDAATAMFVQCXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N/c1-40(2)35-8-4-3-7-31(35)32-18-15-27(23-36(32)40)24-9-11-25(12-10-24)30-17-13-26-14-20-34-38-28(16-19-33(30)37(26)38)22-29-6-5-21-41-39(29)34/h3-23,37,39H,1-2H3.
What are the key properties of 3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine?
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10a,12b-dihydropyreno[1,2-b]pyridine has a molecular weight of 523.68 g/mol, XLogP of 9.28, 2 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]-10a,12b-dihydropyreno[1,2-b]pyridine is sourced from PubChem (CID 89296767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).