6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione

C66H90Br2N4O2S2 — CID 102499960

IUPAC6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3cc(-c4ccc(Br)s4)nc4c3c3c(cc5cc(-c6ccc(Br)s6)nc1c5c23)c(=O)n4CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C66H90Br2N4O2S2/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)45-71-63-59-49(43-53(69-63)55-37-39-57(67)75-55)42-52-62-60-50(41-51(61(59)62)65(71)73)44-54(56-38-40-58(68)76-56)70-64(60)72(66(52)74)46-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,47-48H,5-36,45-46H2,1-4H3
InChIKeyXMMDMXGEICIGNS-UHFFFAOYSA-N
MW1195.41 g/mol
LogP22.22
Rot. Bonds38

About 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione

6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione (PubChem CID 102499960) has the molecular formula C66H90Br2N4O2S2 and a molecular weight of 1195.41 g/mol. Its IUPAC name is 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione.

Molecular Properties

Compound Name6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
PubChem CID102499960
Molecular FormulaC66H90Br2N4O2S2
Molecular Weight1195.41 g/mol
Exact Mass1192.49
IUPAC Name6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3cc(-c4ccc(Br)s4)nc4c3c3c(cc5cc(-c6ccc(Br)s6)nc1c5c23)c(=O)n4CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C66H90Br2N4O2S2/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)45-71-63-59-49(43-53(69-63)55-37-39-57(67)75-55)42-52-62-60-50(41-51(61(59)62)65(71)73)44-54(56-38-40-58(68)76-56)70-64(60)72(66(52)74)46-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,47-48H,5-36,45-46H2,1-4H3
InChIKeyXMMDMXGEICIGNS-UHFFFAOYSA-N
XLogP22.22
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.41
LogP ≤ 522.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione with MolForge

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Related Compounds

6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 133064952
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
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
2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
2,9-bis(2-butyloctyl)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
CID 102220061
3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one
CID 132536074
9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 153324554
13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone
CID 91150886
5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
CID 132594816
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CID 132516264
[7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane
CID 135053678
15,24-bis(2-octyldodecyl)-15,24-diazanonacyclo[19.15.0.02,18.03,12.06,11.013,17.022,26.027,36.028,33]hexatriaconta-1(21),2(18),3(12),4,6,8,10,13(17),19,22(26),27(36),28,30,32,34-pentadecaene-14,16,23,25-tetrone
CID 132594822

Frequently Asked Questions

What is the IUPAC name of 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione?
The IUPAC name of 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione (CID 102499960) is 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione.
What is the SMILES notation for 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione?
The canonical SMILES for 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione is CCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3cc(-c4ccc(Br)s4)nc4c3c3c(cc5cc(-c6ccc(Br)s6)nc1c5c23)c(=O)n4CC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione?
The InChIKey is XMMDMXGEICIGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H90Br2N4O2S2/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)45-71-63-59-49(43-53(69-63)55-37-39-57(67)75-55)42-52-62-60-50(41-51(61(59)62)65(71)73)44-54(56-38-40-58(68)76-56)70-64(60)72(66(52)74)46-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,47-48H,5-36,45-46H2,1-4H3.
What are the key properties of 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione?
6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione has a molecular weight of 1195.41 g/mol, XLogP of 22.22, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione is sourced from PubChem (CID 102499960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).