7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole

C106H136N6O2S6 — CID 89424507

IUPAC7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(C)c(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7c(OCCCCCCCC)c(C)c(-c8ccc(-c9ccc%10c(c9)c9cc(C)ccc9n%10C(CCCCCCCC)CCCCCCCC)s8)c8nsnc78)s6)cc5n(C(CCCCCCCC)CCCCCCCC)c4c3)s2)c2nsnc2c1-c1ccc(C)s1
InChIInChI=1S/C106H136N6O2S6/c1-11-17-23-29-35-41-47-80(48-42-36-30-24-18-12-2)111-86-58-51-73(7)69-84(86)85-70-77(55-59-87(85)111)90-61-64-93(116-90)98-76(10)106(114-68-46-40-34-28-22-16-6)100(104-102(98)108-120-110-104)96-66-63-92(118-96)79-54-57-83-82-56-53-78(71-88(82)112(89(83)72-79)81(49-43-37-31-25-19-13-3)50-44-38-32-26-20-14-4)91-62-65-94(117-91)97-75(9)105(113-67-45-39-33-27-21-15-5)99(95-60-52-74(8)115-95)103-101(97)107-119-109-103/h51-66,69-72,80-81H,11-50,67-68H2,1-10H3
InChIKeyUVCYVHWZQUSQNZ-UHFFFAOYSA-N
MW1718.70 g/mol
LogP36.62
Rot. Bonds53

About 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole

7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole (PubChem CID 89424507) has the molecular formula C106H136N6O2S6 and a molecular weight of 1718.70 g/mol. Its IUPAC name is 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole
PubChem CID89424507
Molecular FormulaC106H136N6O2S6
Molecular Weight1718.70 g/mol
Exact Mass1716.90
IUPAC Name7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(C)c(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7c(OCCCCCCCC)c(C)c(-c8ccc(-c9ccc%10c(c9)c9cc(C)ccc9n%10C(CCCCCCCC)CCCCCCCC)s8)c8nsnc78)s6)cc5n(C(CCCCCCCC)CCCCCCCC)c4c3)s2)c2nsnc2c1-c1ccc(C)s1
InChIInChI=1S/C106H136N6O2S6/c1-11-17-23-29-35-41-47-80(48-42-36-30-24-18-12-2)111-86-58-51-73(7)69-84(86)85-70-77(55-59-87(85)111)90-61-64-93(116-90)98-76(10)106(114-68-46-40-34-28-22-16-6)100(104-102(98)108-120-110-104)96-66-63-92(118-96)79-54-57-83-82-56-53-78(71-88(82)112(89(83)72-79)81(49-43-37-31-25-19-13-3)50-44-38-32-26-20-14-4)91-62-65-94(117-91)97-75(9)105(113-67-45-39-33-27-21-15-5)99(95-60-52-74(8)115-95)103-101(97)107-119-109-103/h51-66,69-72,80-81H,11-50,67-68H2,1-10H3
InChIKeyUVCYVHWZQUSQNZ-UHFFFAOYSA-N
XLogP36.62
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds53
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.70
LogP ≤ 536.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole (CID 89424507) is 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1c(C)c(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7c(OCCCCCCCC)c(C)c(-c8ccc(-c9ccc%10c(c9)c9cc(C)ccc9n%10C(CCCCCCCC)CCCCCCCC)s8)c8nsnc78)s6)cc5n(C(CCCCCCCC)CCCCCCCC)c4c3)s2)c2nsnc2c1-c1ccc(C)s1.
What is the InChIKey of 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole?
The InChIKey is UVCYVHWZQUSQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H136N6O2S6/c1-11-17-23-29-35-41-47-80(48-42-36-30-24-18-12-2)111-86-58-51-73(7)69-84(86)85-70-77(55-59-87(85)111)90-61-64-93(116-90)98-76(10)106(114-68-46-40-34-28-22-16-6)100(104-102(98)108-120-110-104)96-66-63-92(118-96)79-54-57-83-82-56-53-78(71-88(82)112(89(83)72-79)81(49-43-37-31-25-19-13-3)50-44-38-32-26-20-14-4)91-62-65-94(117-91)97-75(9)105(113-67-45-39-33-27-21-15-5)99(95-60-52-74(8)115-95)103-101(97)107-119-109-103/h51-66,69-72,80-81H,11-50,67-68H2,1-10H3.
What are the key properties of 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole?
7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole has a molecular weight of 1718.70 g/mol, XLogP of 36.62, 53 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-6-methyl-4-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 89424507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).