4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C68H38N8S9 — CID 134392074

IUPAC4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(-c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13C)s%11)c%11nsnc%10%11)s9)s8)c8nsnc78)s6)s5)c5nsnc45)s3)ccc21
InChIInChI=1S/C68H38N8S9/c1-75-47-9-5-3-7-37(47)45-33-35(11-19-49(45)75)51-21-23-53(77-51)39-13-15-41(65-63(39)69-83-71-65)55-25-29-59(79-55)61-31-27-57(81-61)43-17-18-44(68-67(43)73-85-74-68)58-28-32-62(82-58)60-30-26-56(80-60)42-16-14-40(64-66(42)72-84-70-64)54-24-22-52(78-54)36-12-20-50-46(34-36)38-8-4-6-10-48(38)76(50)2/h3-34H,1-2H3
InChIKeyRBLRFFCVLLANQR-UHFFFAOYSA-N
MW1255.71 g/mol
LogP22.03
Rot. Bonds10

About 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 134392074) has the molecular formula C68H38N8S9 and a molecular weight of 1255.71 g/mol. Its IUPAC name is 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID134392074
Molecular FormulaC68H38N8S9
Molecular Weight1255.71 g/mol
Exact Mass1254.07
IUPAC Name4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(-c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13C)s%11)c%11nsnc%10%11)s9)s8)c8nsnc78)s6)s5)c5nsnc45)s3)ccc21
InChIInChI=1S/C68H38N8S9/c1-75-47-9-5-3-7-37(47)45-33-35(11-19-49(45)75)51-21-23-53(77-51)39-13-15-41(65-63(39)69-83-71-65)55-25-29-59(79-55)61-31-27-57(81-61)43-17-18-44(68-67(43)73-85-74-68)58-28-32-62(82-58)60-30-26-56(80-60)42-16-14-40(64-66(42)72-84-70-64)54-24-22-52(78-54)36-12-20-50-46(34-36)38-8-4-6-10-48(38)76(50)2/h3-34H,1-2H3
InChIKeyRBLRFFCVLLANQR-UHFFFAOYSA-N
XLogP22.03
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.71
LogP ≤ 522.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 134392074) is 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is Cn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(-c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13C)s%11)c%11nsnc%10%11)s9)s8)c8nsnc78)s6)s5)c5nsnc45)s3)ccc21.
What is the InChIKey of 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is RBLRFFCVLLANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38N8S9/c1-75-47-9-5-3-7-37(47)45-33-35(11-19-49(45)75)51-21-23-53(77-51)39-13-15-41(65-63(39)69-83-71-65)55-25-29-59(79-55)61-31-27-57(81-61)43-17-18-44(68-67(43)73-85-74-68)58-28-32-62(82-58)60-30-26-56(80-60)42-16-14-40(64-66(42)72-84-70-64)54-24-22-52(78-54)36-12-20-50-46(34-36)38-8-4-6-10-48(38)76(50)2/h3-34H,1-2H3.
What are the key properties of 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1255.71 g/mol, XLogP of 22.03, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 134392074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).