16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one

C65H102Br2N4OS2 — CID 88564871

IUPAC16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc3nc4c5cc(Br)sc5c5sc(Br)cc5c4nc3cc21
InChIInChI=1S/C65H102Br2N4OS2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-70-57-47-55-56(69-62-54-46-60(67)74-64(54)63-53(61(62)68-55)45-59(66)73-63)48-58(57)71(65(70)72)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3
InChIKeyBKYWOGBUONRJPF-UHFFFAOYSA-N
MW1179.50 g/mol
LogP23.77
Rot. Bonds44

About 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one

16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one (PubChem CID 88564871) has the molecular formula C65H102Br2N4OS2 and a molecular weight of 1179.50 g/mol. Its IUPAC name is 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one.

Molecular Properties

Compound Name16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one
PubChem CID88564871
Molecular FormulaC65H102Br2N4OS2
Molecular Weight1179.50 g/mol
Exact Mass1176.59
IUPAC Name16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc3nc4c5cc(Br)sc5c5sc(Br)cc5c4nc3cc21
InChIInChI=1S/C65H102Br2N4OS2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-70-57-47-55-56(69-62-54-46-60(67)74-64(54)63-53(61(62)68-55)45-59(66)73-63)48-58(57)71(65(70)72)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3
InChIKeyBKYWOGBUONRJPF-UHFFFAOYSA-N
XLogP23.77
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.50
LogP ≤ 523.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one with MolForge

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Related Compounds

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CID 133064952
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CID 102498716
4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 67400939
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CID 153324554
6,15-dibromo-2,11-bis(2-hexyldecoxy)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 122369642
(9E)-4-bromo-9-[4-bromo-11-(2-decyltetradecyl)-10-oxo-3,7-dithia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-9-ylidene]-11-(2-decyltetradecyl)-3,7-dithia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-10-one
CID 130231486
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CID 132933810

Frequently Asked Questions

What is the IUPAC name of 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one?
The IUPAC name of 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one (CID 88564871) is 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one.
What is the SMILES notation for 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one?
The canonical SMILES for 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c2cc3nc4c5cc(Br)sc5c5sc(Br)cc5c4nc3cc21.
What is the InChIKey of 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one?
The InChIKey is BKYWOGBUONRJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H102Br2N4OS2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-70-57-47-55-56(69-62-54-46-60(67)74-64(54)63-53(61(62)68-55)45-59(66)73-63)48-58(57)71(65(70)72)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3.
What are the key properties of 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one?
16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one has a molecular weight of 1179.50 g/mol, XLogP of 23.77, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one is sourced from PubChem (CID 88564871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).