3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine

C40H31N — CID 89303476

IUPAC3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine
SMILESCC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(C3C=CC4=CC=C5C6=C(C=CC3C46)C=C3C=CC=NC35)cc21
InChIInChI=1S/C40H31N/c1-40(2)35-22-26(24-7-4-3-5-8-24)12-16-31(35)32-17-13-27(23-36(32)40)30-15-10-25-11-19-34-38-28(14-18-33(30)37(25)38)21-29-9-6-20-41-39(29)34/h3-23,30,33,37,39H,1-2H3
InChIKeyXQZXTPZFUMPMJC-UHFFFAOYSA-N
MW525.70 g/mol
LogP9.23
Rot. Bonds2

About 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine

3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine (PubChem CID 89303476) has the molecular formula C40H31N and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine.

Molecular Properties

Compound Name3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine
PubChem CID89303476
Molecular FormulaC40H31N
Molecular Weight525.70 g/mol
Exact Mass525.25
IUPAC Name3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine
SMILESCC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(C3C=CC4=CC=C5C6=C(C=CC3C46)C=C3C=CC=NC35)cc21
InChIInChI=1S/C40H31N/c1-40(2)35-22-26(24-7-4-3-5-8-24)12-16-31(35)32-17-13-27(23-36(32)40)30-15-10-25-11-19-34-38-28(14-18-33(30)37(25)38)21-29-9-6-20-41-39(29)34/h3-23,30,33,37,39H,1-2H3
InChIKeyXQZXTPZFUMPMJC-UHFFFAOYSA-N
XLogP9.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine?
The IUPAC name of 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine (CID 89303476) is 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine.
What is the SMILES notation for 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine?
The canonical SMILES for 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine is CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(C3C=CC4=CC=C5C6=C(C=CC3C46)C=C3C=CC=NC35)cc21.
What is the InChIKey of 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine?
The InChIKey is XQZXTPZFUMPMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N/c1-40(2)35-22-26(24-7-4-3-5-8-24)12-16-31(35)32-17-13-27(23-36(32)40)30-15-10-25-11-19-34-38-28(14-18-33(30)37(25)38)21-29-9-6-20-41-39(29)34/h3-23,30,33,37,39H,1-2H3.
What are the key properties of 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine?
3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine has a molecular weight of 525.70 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,3a,10a,12b-tetrahydropyreno[1,2-b]pyridine is sourced from PubChem (CID 89303476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).