4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C110H130N8S3 — CID 122218384

IUPAC4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cn1c2ccccc2c2c1c1c3ccccc3n(CC(CC)CCCC)c1c1c3cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(c7)c7c9c(c%10ccccc%10n9CC(CC)CCCC)c9c(c%10ccccc%10n9CC(CC)CCCC)c7n8CC(CC)CCCC)s6)c6nsnc56)s4)ccc3n(CC(CC)CCCC)c21
InChIInChI=1S/C110H130N8S3/c1-13-25-39-71(19-7)65-113-87-49-35-31-45-79(87)99-105(113)97-81-47-33-37-51-89(81)115(67-73(21-9)41-27-15-3)107(97)101-85-63-77(53-57-91(85)117(109(99)101)69-75(23-11)43-29-17-5)93-59-61-95(119-93)83-55-56-84(104-103(83)111-121-112-104)96-62-60-94(120-96)78-54-58-92-86(64-78)102-108-98(82-48-34-38-52-90(82)116(108)68-74(22-10)42-28-16-4)106-100(110(102)118(92)70-76(24-12)44-30-18-6)80-46-32-36-50-88(80)114(106)66-72(20-8)40-26-14-2/h31-38,45-64,71-76H,13-30,39-44,65-70H2,1-12H3
InChIKeyRCSXQJABASTSME-UHFFFAOYSA-N
MW1660.51 g/mol
LogP34.43
Rot. Bonds40

About 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 122218384) has the molecular formula C110H130N8S3 and a molecular weight of 1660.51 g/mol. Its IUPAC name is 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID122218384
Molecular FormulaC110H130N8S3
Molecular Weight1660.51 g/mol
Exact Mass1658.96
IUPAC Name4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cn1c2ccccc2c2c1c1c3ccccc3n(CC(CC)CCCC)c1c1c3cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(c7)c7c9c(c%10ccccc%10n9CC(CC)CCCC)c9c(c%10ccccc%10n9CC(CC)CCCC)c7n8CC(CC)CCCC)s6)c6nsnc56)s4)ccc3n(CC(CC)CCCC)c21
InChIInChI=1S/C110H130N8S3/c1-13-25-39-71(19-7)65-113-87-49-35-31-45-79(87)99-105(113)97-81-47-33-37-51-89(81)115(67-73(21-9)41-27-15-3)107(97)101-85-63-77(53-57-91(85)117(109(99)101)69-75(23-11)43-29-17-5)93-59-61-95(119-93)83-55-56-84(104-103(83)111-121-112-104)96-62-60-94(120-96)78-54-58-92-86(64-78)102-108-98(82-48-34-38-52-90(82)116(108)68-74(22-10)42-28-16-4)106-100(110(102)118(92)70-76(24-12)44-30-18-6)80-46-32-36-50-88(80)114(106)66-72(20-8)40-26-14-2/h31-38,45-64,71-76H,13-30,39-44,65-70H2,1-12H3
InChIKeyRCSXQJABASTSME-UHFFFAOYSA-N
XLogP34.43
TPSA55.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.51
LogP ≤ 534.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
4-[5-(9-heptadecan-9-ylcarbazol-3-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 102583438
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 164934049
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
[5-[9-(2-ethylhexyl)-7-(5-trimethylstannylthiophen-2-yl)carbazol-2-yl]thiophen-2-yl]-trimethylstannane
CID 145188905
4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
4-(2-ethylhexyl)-10-[7-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 164934077
5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde
CID 155928330
7-(2-ethylhexyl)-4,10-bis[4-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 146288531

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 122218384) is 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)Cn1c2ccccc2c2c1c1c3ccccc3n(CC(CC)CCCC)c1c1c3cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(c7)c7c9c(c%10ccccc%10n9CC(CC)CCCC)c9c(c%10ccccc%10n9CC(CC)CCCC)c7n8CC(CC)CCCC)s6)c6nsnc56)s4)ccc3n(CC(CC)CCCC)c21.
What is the InChIKey of 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is RCSXQJABASTSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H130N8S3/c1-13-25-39-71(19-7)65-113-87-49-35-31-45-79(87)99-105(113)97-81-47-33-37-51-89(81)115(67-73(21-9)41-27-15-3)107(97)101-85-63-77(53-57-91(85)117(109(99)101)69-75(23-11)43-29-17-5)93-59-61-95(119-93)83-55-56-84(104-103(83)111-121-112-104)96-62-60-94(120-96)78-54-58-92-86(64-78)102-108-98(82-48-34-38-52-90(82)116(108)68-74(22-10)42-28-16-4)106-100(110(102)118(92)70-76(24-12)44-30-18-6)80-46-32-36-50-88(80)114(106)66-72(20-8)40-26-14-2/h31-38,45-64,71-76H,13-30,39-44,65-70H2,1-12H3.
What are the key properties of 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1660.51 g/mol, XLogP of 34.43, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 122218384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).