4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C48H32N6S2 — CID 129093315

IUPAC4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=C/C=C(\CC)c1c(-c2c(-c3ccccc3)n(-c3ncnc4c3sc3ccccc34)c3ccccc23)c2ccccc2n1-c1ncnc2c1sc1ccccc12
InChIInChI=1S/C48H32N6S2/c1-3-16-29(4-2)43-39(31-19-8-12-23-35(31)53(43)47-45-41(49-27-51-47)33-21-10-14-25-37(33)55-45)40-32-20-9-13-24-36(32)54(44(40)30-17-6-5-7-18-30)48-46-42(50-28-52-48)34-22-11-15-26-38(34)56-46/h3,5-28H,1,4H2,2H3/b29-16+
InChIKeyCRWRZFLOCCDQHW-MUFRIFMGSA-N
MW756.96 g/mol
LogP13.20
Rot. Bonds7

About 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 129093315) has the molecular formula C48H32N6S2 and a molecular weight of 756.96 g/mol. Its IUPAC name is 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID129093315
Molecular FormulaC48H32N6S2
Molecular Weight756.96 g/mol
Exact Mass756.21
IUPAC Name4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=C/C=C(\CC)c1c(-c2c(-c3ccccc3)n(-c3ncnc4c3sc3ccccc34)c3ccccc23)c2ccccc2n1-c1ncnc2c1sc1ccccc12
InChIInChI=1S/C48H32N6S2/c1-3-16-29(4-2)43-39(31-19-8-12-23-35(31)53(43)47-45-41(49-27-51-47)33-21-10-14-25-37(33)55-45)40-32-20-9-13-24-36(32)54(44(40)30-17-6-5-7-18-30)48-46-42(50-28-52-48)34-22-11-15-26-38(34)56-46/h3,5-28H,1,4H2,2H3/b29-16+
InChIKeyCRWRZFLOCCDQHW-MUFRIFMGSA-N
XLogP13.20
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 129093315) is 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is C=C/C=C(\CC)c1c(-c2c(-c3ccccc3)n(-c3ncnc4c3sc3ccccc34)c3ccccc23)c2ccccc2n1-c1ncnc2c1sc1ccccc12.
What is the InChIKey of 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is CRWRZFLOCCDQHW-MUFRIFMGSA-N. The full InChI is InChI=1S/C48H32N6S2/c1-3-16-29(4-2)43-39(31-19-8-12-23-35(31)53(43)47-45-41(49-27-51-47)33-21-10-14-25-37(33)55-45)40-32-20-9-13-24-36(32)54(44(40)30-17-6-5-7-18-30)48-46-42(50-28-52-48)34-22-11-15-26-38(34)56-46/h3,5-28H,1,4H2,2H3/b29-16+.
What are the key properties of 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 756.96 g/mol, XLogP of 13.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-[(3E)-hexa-3,5-dien-3-yl]indol-3-yl]-2-phenylindol-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 129093315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).