10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

C72H72N6O6 — CID 131972743

IUPAC10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESCCCCCCCCCCCCc1cc2c(cc1N)nc1c3ccc4c5c(Oc6ccccc6)cc6c(=O)n7c8cc(CCCCCCCCCCCC)c([N+](=O)[O-])cc8nc7c7ccc(c8c(Oc9ccccc9)cc(c(=O)n21)c3c48)c5c67
InChIInChI=1S/C72H72N6O6/c1-3-5-7-9-11-13-15-17-19-23-29-45-39-59-56(43-55(45)73)74-69-51-37-35-49-66-62(84-48-33-27-22-28-34-48)42-54-64-52(38-36-50(68(64)66)65-61(83-47-31-25-21-26-32-47)41-53(63(51)67(49)65)71(79)76(59)69)70-75-57-44-58(78(81)82)46(40-60(57)77(70)72(54)80)30-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28,31-44H,3-20,23-24,29-30,73H2,1-2H3
InChIKeyLGRXOTXRZMVIED-UHFFFAOYSA-N
MW1117.40 g/mol
LogP19.24
Rot. Bonds27

About 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (PubChem CID 131972743) has the molecular formula C72H72N6O6 and a molecular weight of 1117.40 g/mol. Its IUPAC name is 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.

Molecular Properties

Compound Name10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
PubChem CID131972743
Molecular FormulaC72H72N6O6
Molecular Weight1117.40 g/mol
Exact Mass1116.55
IUPAC Name10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESCCCCCCCCCCCCc1cc2c(cc1N)nc1c3ccc4c5c(Oc6ccccc6)cc6c(=O)n7c8cc(CCCCCCCCCCCC)c([N+](=O)[O-])cc8nc7c7ccc(c8c(Oc9ccccc9)cc(c(=O)n21)c3c48)c5c67
InChIInChI=1S/C72H72N6O6/c1-3-5-7-9-11-13-15-17-19-23-29-45-39-59-56(43-55(45)73)74-69-51-37-35-49-66-62(84-48-33-27-22-28-34-48)42-54-64-52(38-36-50(68(64)66)65-61(83-47-31-25-21-26-32-47)41-53(63(51)67(49)65)71(79)76(59)69)70-75-57-44-58(78(81)82)46(40-60(57)77(70)72(54)80)30-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28,31-44H,3-20,23-24,29-30,73H2,1-2H3
InChIKeyLGRXOTXRZMVIED-UHFFFAOYSA-N
XLogP19.24
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.40
LogP ≤ 519.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione with MolForge

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Related Compounds

26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione
CID 118133723
3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione
CID 118633111
9-amino-11,29-bis(3-decylpentadec-1-ynyl)-27-nitro-21,40-dioctyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26(31),27,29,34(38),35-octadecaene-15,33-dione;9,27-diamino-11,29-bis(3-octyltridec-1-ynyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 160940523
26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione
CID 118133730
17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 159689502
18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
CID 59194252
5-amino-15-[7-(3-methylbut-1-ynyl)-5-nitro-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl]-7-(3-methylundec-1-ynyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 131978173
7-methoxy-4-nitro-1-phenoxyacridin-9-amine
CID 14913791
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
1-pentadecyl-2-phenoxybenzene
CID 101290758
7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 4573552
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CID 67636144

Frequently Asked Questions

What is the IUPAC name of 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The IUPAC name of 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (CID 131972743) is 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.
What is the SMILES notation for 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The canonical SMILES for 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is CCCCCCCCCCCCc1cc2c(cc1N)nc1c3ccc4c5c(Oc6ccccc6)cc6c(=O)n7c8cc(CCCCCCCCCCCC)c([N+](=O)[O-])cc8nc7c7ccc(c8c(Oc9ccccc9)cc(c(=O)n21)c3c48)c5c67.
What is the InChIKey of 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The InChIKey is LGRXOTXRZMVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N6O6/c1-3-5-7-9-11-13-15-17-19-23-29-45-39-59-56(43-55(45)73)74-69-51-37-35-49-66-62(84-48-33-27-22-28-34-48)42-54-64-52(38-36-50(68(64)66)65-61(83-47-31-25-21-26-32-47)41-53(63(51)67(49)65)71(79)76(59)69)70-75-57-44-58(78(81)82)46(40-60(57)77(70)72(54)80)30-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-28,31-44H,3-20,23-24,29-30,73H2,1-2H3.
What are the key properties of 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione has a molecular weight of 1117.40 g/mol, XLogP of 19.24, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is sourced from PubChem (CID 131972743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).