3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole

C54H72N6 — CID 177394887

IUPAC3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole
SMILESCCc1cn(-c2c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c2-n2cc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C54H72N6/c1-13-37-25-55(26-38(37)14-2)49-50(56-27-39(15-3)40(16-4)28-56)52(58-31-43(19-7)44(20-8)32-58)54(60-35-47(23-11)48(24-12)36-60)53(59-33-45(21-9)46(22-10)34-59)51(49)57-29-41(17-5)42(18-6)30-57/h25-36H,13-24H2,1-12H3
InChIKeySORLUBGEMDFXIK-UHFFFAOYSA-N
MW805.21 g/mol
LogP13.18
Rot. Bonds18

About 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole

3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole (PubChem CID 177394887) has the molecular formula C54H72N6 and a molecular weight of 805.21 g/mol. Its IUPAC name is 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole.

Molecular Properties

Compound Name3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole
PubChem CID177394887
Molecular FormulaC54H72N6
Molecular Weight805.21 g/mol
Exact Mass804.58
IUPAC Name3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole
SMILESCCc1cn(-c2c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c2-n2cc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C54H72N6/c1-13-37-25-55(26-38(37)14-2)49-50(56-27-39(15-3)40(16-4)28-56)52(58-31-43(19-7)44(20-8)32-58)54(60-35-47(23-11)48(24-12)36-60)53(59-33-45(21-9)46(22-10)34-59)51(49)57-29-41(17-5)42(18-6)30-57/h25-36H,13-24H2,1-12H3
InChIKeySORLUBGEMDFXIK-UHFFFAOYSA-N
XLogP13.18
TPSA29.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.21
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole?
The IUPAC name of 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole (CID 177394887) is 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole.
What is the SMILES notation for 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole?
The canonical SMILES for 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole is CCc1cn(-c2c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c2-n2cc(CC)c(CC)c2)cc1CC.
What is the InChIKey of 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole?
The InChIKey is SORLUBGEMDFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N6/c1-13-37-25-55(26-38(37)14-2)49-50(56-27-39(15-3)40(16-4)28-56)52(58-31-43(19-7)44(20-8)32-58)54(60-35-47(23-11)48(24-12)36-60)53(59-33-45(21-9)46(22-10)34-59)51(49)57-29-41(17-5)42(18-6)30-57/h25-36H,13-24H2,1-12H3.
What are the key properties of 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole?
3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole has a molecular weight of 805.21 g/mol, XLogP of 13.18, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-1-[2,3,4,5,6-pentakis(3,4-diethylpyrrol-1-yl)phenyl]pyrrole is sourced from PubChem (CID 177394887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).