4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole

C100H121N3OS2 — CID 121440314

IUPAC4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C)cc8)c8nsnc78)s6)cc6c(c54)c4c3c1c-2cc4n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C100H121N3OS2/c1-8-14-20-26-28-34-40-73(39-32-24-18-12-5)68-103-89-66-85(92-64-63-91(105-92)84-60-59-79(98-99(84)102-106-101-98)75-51-45-70(7)46-52-75)82-44-36-43-81-83-61-62-87-94-86(67-90(103)97(95(83)94)96(89)93(81)82)80-58-57-78(104-69-74(41-33-25-19-13-6)42-35-29-27-21-15-9-2)65-88(80)100(87,76-53-47-71(48-54-76)37-30-22-16-10-3)77-55-49-72(50-56-77)38-31-23-17-11-4/h36,43-67,73-74H,8-35,37-42,68-69H2,1-7H3
InChIKeyRZLJXDKACMTJTI-UHFFFAOYSA-N
MW1445.22 g/mol
LogP31.17
Rot. Bonds44

About 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole

4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole (PubChem CID 121440314) has the molecular formula C100H121N3OS2 and a molecular weight of 1445.22 g/mol. Its IUPAC name is 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole
PubChem CID121440314
Molecular FormulaC100H121N3OS2
Molecular Weight1445.22 g/mol
Exact Mass1443.90
IUPAC Name4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C)cc8)c8nsnc78)s6)cc6c(c54)c4c3c1c-2cc4n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C100H121N3OS2/c1-8-14-20-26-28-34-40-73(39-32-24-18-12-5)68-103-89-66-85(92-64-63-91(105-92)84-60-59-79(98-99(84)102-106-101-98)75-51-45-70(7)46-52-75)82-44-36-43-81-83-61-62-87-94-86(67-90(103)97(95(83)94)96(89)93(81)82)80-58-57-78(104-69-74(41-33-25-19-13-6)42-35-29-27-21-15-9-2)65-88(80)100(87,76-53-47-71(48-54-76)37-30-22-16-10-3)77-55-49-72(50-56-77)38-31-23-17-11-4/h36,43-67,73-74H,8-35,37-42,68-69H2,1-7H3
InChIKeyRZLJXDKACMTJTI-UHFFFAOYSA-N
XLogP31.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001445.22
LogP ≤ 531.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole (CID 121440314) is 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C)cc8)c8nsnc78)s6)cc6c(c54)c4c3c1c-2cc4n6CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole?
The InChIKey is RZLJXDKACMTJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H121N3OS2/c1-8-14-20-26-28-34-40-73(39-32-24-18-12-5)68-103-89-66-85(92-64-63-91(105-92)84-60-59-79(98-99(84)102-106-101-98)75-51-45-70(7)46-52-75)82-44-36-43-81-83-61-62-87-94-86(67-90(103)97(95(83)94)96(89)93(81)82)80-58-57-78(104-69-74(41-33-25-19-13-6)42-35-29-27-21-15-9-2)65-88(80)100(87,76-53-47-71(48-54-76)37-30-22-16-10-3)77-55-49-72(50-56-77)38-31-23-17-11-4/h36,43-67,73-74H,8-35,37-42,68-69H2,1-7H3.
What are the key properties of 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole?
4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole has a molecular weight of 1445.22 g/mol, XLogP of 31.17, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[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]thiophen-2-yl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 121440314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).