2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

C57H55NO4S2 — CID 90059130

IUPAC2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C57H55NO4S2/c1-3-5-7-9-11-13-19-39(20-14-12-10-8-6-4-2)58-50-33-37(52-31-27-40(63-52)35-48-54(59)44-21-15-16-22-45(44)55(48)60)25-29-42(50)43-30-26-38(34-51(43)58)53-32-28-41(64-53)36-49-56(61)46-23-17-18-24-47(46)57(49)62/h15-18,21-36,39H,3-14,19-20H2,1-2H3
InChIKeyHLNSSSGVKSFQFO-UHFFFAOYSA-N
MW882.20 g/mol
LogP16.22
Rot. Bonds19

About 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059130) has the molecular formula C57H55NO4S2 and a molecular weight of 882.20 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID90059130
Molecular FormulaC57H55NO4S2
Molecular Weight882.20 g/mol
Exact Mass881.36
IUPAC Name2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C57H55NO4S2/c1-3-5-7-9-11-13-19-39(20-14-12-10-8-6-4-2)58-50-33-37(52-31-27-40(63-52)35-48-54(59)44-21-15-16-22-45(44)55(48)60)25-29-42(50)43-30-26-38(34-51(43)58)53-32-28-41(64-53)36-49-56(61)46-23-17-18-24-47(46)57(49)62/h15-18,21-36,39H,3-14,19-20H2,1-2H3
InChIKeyHLNSSSGVKSFQFO-UHFFFAOYSA-N
XLogP16.22
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.20
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059130) is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCCCCCCCC(CCCCCCCC)n1c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21.
What is the InChIKey of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is HLNSSSGVKSFQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55NO4S2/c1-3-5-7-9-11-13-19-39(20-14-12-10-8-6-4-2)58-50-33-37(52-31-27-40(63-52)35-48-54(59)44-21-15-16-22-45(44)55(48)60)25-29-42(50)43-30-26-38(34-51(43)58)53-32-28-41(64-53)36-49-56(61)46-23-17-18-24-47(46)57(49)62/h15-18,21-36,39H,3-14,19-20H2,1-2H3.
What are the key properties of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 882.20 g/mol, XLogP of 16.22, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).