7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole

C98H119N3OS — CID 121440312

IUPAC7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccc3c4cccc5c(C#Cc6ccc(-c7ccc(C)cc7)c7nsnc67)cc6c(c54)c4c3c1c-2cc4n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C98H119N3OS/c1-8-14-20-26-28-34-40-73(39-32-24-18-12-5)68-101-89-65-77(54-53-76-55-61-82(97-96(76)99-103-100-97)75-51-45-70(7)46-52-75)81-43-36-44-84-85-63-64-87-92-86(67-90(101)95(93(85)92)94(89)91(81)84)83-62-60-80(102-69-74(41-33-25-19-13-6)42-35-29-27-21-15-9-2)66-88(83)98(87,78-56-47-71(48-57-78)37-30-22-16-10-3)79-58-49-72(50-59-79)38-31-23-17-11-4/h36,43-52,55-67,73-74H,8-35,37-42,68-69H2,1-7H3
InChIKeyNOSWKUIWLDSURB-UHFFFAOYSA-N
MW1387.12 g/mol
LogP29.17
Rot. Bonds42

About 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole

7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole (PubChem CID 121440312) has the molecular formula C98H119N3OS and a molecular weight of 1387.12 g/mol. Its IUPAC name is 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole
PubChem CID121440312
Molecular FormulaC98H119N3OS
Molecular Weight1387.12 g/mol
Exact Mass1385.91
IUPAC Name7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccc3c4cccc5c(C#Cc6ccc(-c7ccc(C)cc7)c7nsnc67)cc6c(c54)c4c3c1c-2cc4n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C98H119N3OS/c1-8-14-20-26-28-34-40-73(39-32-24-18-12-5)68-101-89-65-77(54-53-76-55-61-82(97-96(76)99-103-100-97)75-51-45-70(7)46-52-75)81-43-36-44-84-85-63-64-87-92-86(67-90(101)95(93(85)92)94(89)91(81)84)83-62-60-80(102-69-74(41-33-25-19-13-6)42-35-29-27-21-15-9-2)66-88(83)98(87,78-56-47-71(48-57-78)37-30-22-16-10-3)79-58-49-72(50-59-79)38-31-23-17-11-4/h36,43-52,55-67,73-74H,8-35,37-42,68-69H2,1-7H3
InChIKeyNOSWKUIWLDSURB-UHFFFAOYSA-N
XLogP29.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.12
LogP ≤ 529.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole (CID 121440312) is 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccc3c4cccc5c(C#Cc6ccc(-c7ccc(C)cc7)c7nsnc67)cc6c(c54)c4c3c1c-2cc4n6CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole?
The InChIKey is NOSWKUIWLDSURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H119N3OS/c1-8-14-20-26-28-34-40-73(39-32-24-18-12-5)68-101-89-65-77(54-53-76-55-61-82(97-96(76)99-103-100-97)75-51-45-70(7)46-52-75)81-43-36-44-84-85-63-64-87-92-86(67-90(101)95(93(85)92)94(89)91(81)84)83-62-60-80(102-69-74(41-33-25-19-13-6)42-35-29-27-21-15-9-2)66-88(83)98(87,78-56-47-71(48-57-78)37-30-22-16-10-3)79-58-49-72(50-59-79)38-31-23-17-11-4/h36,43-52,55-67,73-74H,8-35,37-42,68-69H2,1-7H3.
What are the key properties of 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole?
7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole has a molecular weight of 1387.12 g/mol, XLogP of 29.17, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]ethynyl]-4-(4-methylphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 121440312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).