10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate

C62H71NO3S3 — CID 102264010

IUPAC10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccc(-c5ccc(-c6ccc(-c7ccncc7)s6)s5)cc3-4)s2)cc1
InChIInChI=1S/C62H71NO3S3/c1-5-7-9-17-37-62(38-18-10-8-6-2)53-28-24-48(57-32-34-60(69-57)59-33-31-56(68-59)47-35-39-63-40-36-47)43-52(53)51-27-23-49(44-54(51)62)58-30-29-55(67-58)46-21-25-50(26-22-46)65-41-19-15-13-11-12-14-16-20-42-66-61(64)45(3)4/h21-36,39-40,43-44H,3,5-20,37-38,41-42H2,1-2,4H3
InChIKeyMZGHFKYPAYHAAJ-UHFFFAOYSA-N
MW974.45 g/mol
LogP19.43
Rot. Bonds28

About 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate

10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate (PubChem CID 102264010) has the molecular formula C62H71NO3S3 and a molecular weight of 974.45 g/mol. Its IUPAC name is 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate
PubChem CID102264010
Molecular FormulaC62H71NO3S3
Molecular Weight974.45 g/mol
Exact Mass973.46
IUPAC Name10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccc(-c5ccc(-c6ccc(-c7ccncc7)s6)s5)cc3-4)s2)cc1
InChIInChI=1S/C62H71NO3S3/c1-5-7-9-17-37-62(38-18-10-8-6-2)53-28-24-48(57-32-34-60(69-57)59-33-31-56(68-59)47-35-39-63-40-36-47)43-52(53)51-27-23-49(44-54(51)62)58-30-29-55(67-58)46-21-25-50(26-22-46)65-41-19-15-13-11-12-14-16-20-42-66-61(64)45(3)4/h21-36,39-40,43-44H,3,5-20,37-38,41-42H2,1-2,4H3
InChIKeyMZGHFKYPAYHAAJ-UHFFFAOYSA-N
XLogP19.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.45
LogP ≤ 519.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate?
The IUPAC name of 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate (CID 102264010) is 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate.
What is the SMILES notation for 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate?
The canonical SMILES for 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccc(-c5ccc(-c6ccc(-c7ccncc7)s6)s5)cc3-4)s2)cc1.
What is the InChIKey of 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate?
The InChIKey is MZGHFKYPAYHAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71NO3S3/c1-5-7-9-17-37-62(38-18-10-8-6-2)53-28-24-48(57-32-34-60(69-57)59-33-31-56(68-59)47-35-39-63-40-36-47)43-52(53)51-27-23-49(44-54(51)62)58-30-29-55(67-58)46-21-25-50(26-22-46)65-41-19-15-13-11-12-14-16-20-42-66-61(64)45(3)4/h21-36,39-40,43-44H,3,5-20,37-38,41-42H2,1-2,4H3.
What are the key properties of 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate?
10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate has a molecular weight of 974.45 g/mol, XLogP of 19.43, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5-[9,9-dihexyl-6-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]phenoxy]decyl 2-methylprop-2-enoate is sourced from PubChem (CID 102264010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).