3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine

C47H39NS — CID 163661941

IUPAC3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine
SMILESCc1ccc(CC(c2cccc3sc4ccccc4c23)C(C)c2ccc3c(c2)C(C)(C)c2cc(-c4cccnc4)c4ccccc4c2-3)cc1
InChIInChI=1S/C47H39NS/c1-29-18-20-31(21-19-29)25-39(36-15-9-17-44-46(36)38-14-7-8-16-43(38)49-44)30(2)32-22-23-37-41(26-32)47(3,4)42-27-40(33-11-10-24-48-28-33)34-12-5-6-13-35(34)45(37)42/h5-24,26-28,30,39H,25H2,1-4H3
InChIKeyIVEDYZWDAAYBKW-UHFFFAOYSA-N
MW649.90 g/mol
LogP13.01
Rot. Bonds6

About 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine

3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine (PubChem CID 163661941) has the molecular formula C47H39NS and a molecular weight of 649.90 g/mol. Its IUPAC name is 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine.

Molecular Properties

Compound Name3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine
PubChem CID163661941
Molecular FormulaC47H39NS
Molecular Weight649.90 g/mol
Exact Mass649.28
IUPAC Name3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine
SMILESCc1ccc(CC(c2cccc3sc4ccccc4c23)C(C)c2ccc3c(c2)C(C)(C)c2cc(-c4cccnc4)c4ccccc4c2-3)cc1
InChIInChI=1S/C47H39NS/c1-29-18-20-31(21-19-29)25-39(36-15-9-17-44-46(36)38-14-7-8-16-43(38)49-44)30(2)32-22-23-37-41(26-32)47(3,4)42-27-40(33-11-10-24-48-28-33)34-12-5-6-13-35(34)45(37)42/h5-24,26-28,30,39H,25H2,1-4H3
InChIKeyIVEDYZWDAAYBKW-UHFFFAOYSA-N
XLogP13.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.90
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine?
The IUPAC name of 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine (CID 163661941) is 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine.
What is the SMILES notation for 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine?
The canonical SMILES for 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine is Cc1ccc(CC(c2cccc3sc4ccccc4c23)C(C)c2ccc3c(c2)C(C)(C)c2cc(-c4cccnc4)c4ccccc4c2-3)cc1.
What is the InChIKey of 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine?
The InChIKey is IVEDYZWDAAYBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39NS/c1-29-18-20-31(21-19-29)25-39(36-15-9-17-44-46(36)38-14-7-8-16-43(38)49-44)30(2)32-22-23-37-41(26-32)47(3,4)42-27-40(33-11-10-24-48-28-33)34-12-5-6-13-35(34)45(37)42/h5-24,26-28,30,39H,25H2,1-4H3.
What are the key properties of 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine?
3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine has a molecular weight of 649.90 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-dibenzothiophen-1-yl-4-(4-methylphenyl)butan-2-yl]-7,7-dimethylbenzo[c]fluoren-5-yl]pyridine is sourced from PubChem (CID 163661941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).