1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole

C40H32N2OS4 — CID 12063000

IUPAC1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole
SMILESCc1ccc(-c2ccc(-c3ccc(C)s3)n2-c2ccc(Oc3ccc(-n4c(-c5ccc(C)s5)ccc4-c4ccc(C)s4)cc3)cc2)s1
InChIInChI=1S/C40H32N2OS4/c1-25-5-21-37(44-25)33-17-18-34(38-22-6-26(2)45-38)41(33)29-9-13-31(14-10-29)43-32-15-11-30(12-16-32)42-35(39-23-7-27(3)46-39)19-20-36(42)40-24-8-28(4)47-40/h5-24H,1-4H3
InChIKeyINZFTNBMAHCUJI-UHFFFAOYSA-N
MW684.98 g/mol
LogP13.21
Rot. Bonds8

About 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole

1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole (PubChem CID 12063000) has the molecular formula C40H32N2OS4 and a molecular weight of 684.98 g/mol. Its IUPAC name is 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole.

Molecular Properties

Compound Name1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole
PubChem CID12063000
Molecular FormulaC40H32N2OS4
Molecular Weight684.98 g/mol
Exact Mass684.14
IUPAC Name1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole
SMILESCc1ccc(-c2ccc(-c3ccc(C)s3)n2-c2ccc(Oc3ccc(-n4c(-c5ccc(C)s5)ccc4-c4ccc(C)s4)cc3)cc2)s1
InChIInChI=1S/C40H32N2OS4/c1-25-5-21-37(44-25)33-17-18-34(38-22-6-26(2)45-38)41(33)29-9-13-31(14-10-29)43-32-15-11-30(12-16-32)42-35(39-23-7-27(3)46-39)19-20-36(42)40-24-8-28(4)47-40/h5-24H,1-4H3
InChIKeyINZFTNBMAHCUJI-UHFFFAOYSA-N
XLogP13.21
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.98
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole?
The IUPAC name of 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole (CID 12063000) is 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole.
What is the SMILES notation for 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole?
The canonical SMILES for 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole is Cc1ccc(-c2ccc(-c3ccc(C)s3)n2-c2ccc(Oc3ccc(-n4c(-c5ccc(C)s5)ccc4-c4ccc(C)s4)cc3)cc2)s1.
What is the InChIKey of 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole?
The InChIKey is INZFTNBMAHCUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2OS4/c1-25-5-21-37(44-25)33-17-18-34(38-22-6-26(2)45-38)41(33)29-9-13-31(14-10-29)43-32-15-11-30(12-16-32)42-35(39-23-7-27(3)46-39)19-20-36(42)40-24-8-28(4)47-40/h5-24H,1-4H3.
What are the key properties of 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole?
1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole has a molecular weight of 684.98 g/mol, XLogP of 13.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2,5-bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole is sourced from PubChem (CID 12063000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).