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

C46H33NO4S2 — CID 90059129

IUPAC2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCCCn1c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C46H33NO4S2/c1-2-3-4-9-22-47-39-23-27(41-20-16-29(52-41)25-37-43(48)33-10-5-6-11-34(33)44(37)49)14-18-31(39)32-19-15-28(24-40(32)47)42-21-17-30(53-42)26-38-45(50)35-12-7-8-13-36(35)46(38)51/h5-8,10-21,23-26H,2-4,9,22H2,1H3
InChIKeyBCNFUOASRAIBJU-UHFFFAOYSA-N
MW727.91 g/mol
LogP11.76
Rot. Bonds9

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

2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059129) has the molecular formula C46H33NO4S2 and a molecular weight of 727.91 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-hexylcarbazol-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-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID90059129
Molecular FormulaC46H33NO4S2
Molecular Weight727.91 g/mol
Exact Mass727.19
IUPAC Name2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCCCn1c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C46H33NO4S2/c1-2-3-4-9-22-47-39-23-27(41-20-16-29(52-41)25-37-43(48)33-10-5-6-11-34(33)44(37)49)14-18-31(39)32-19-15-28(24-40(32)47)42-21-17-30(53-42)26-38-45(50)35-12-7-8-13-36(35)46(38)51/h5-8,10-21,23-26H,2-4,9,22H2,1H3
InChIKeyBCNFUOASRAIBJU-UHFFFAOYSA-N
XLogP11.76
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 511.76
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-hexylcarbazol-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-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059129) is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-hexylcarbazol-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-hexylcarbazol-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-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCCCCCn1c2cc(-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-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is BCNFUOASRAIBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33NO4S2/c1-2-3-4-9-22-47-39-23-27(41-20-16-29(52-41)25-37-43(48)33-10-5-6-11-34(33)44(37)49)14-18-31(39)32-19-15-28(24-40(32)47)42-21-17-30(53-42)26-38-45(50)35-12-7-8-13-36(35)46(38)51/h5-8,10-21,23-26H,2-4,9,22H2,1H3.
What are the key properties of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 727.91 g/mol, XLogP of 11.76, 9 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-hexylcarbazol-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).