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

C180H234N12O6 — CID 160940523

IUPAC9-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
SMILESCCCCCCCCCCC(C#Cc1cc(N)c2nc3c4ccc5c6ccc7c(=O)n8c9cc(C#CC(CCCCCCCC)CCCCCCCCCC)cc(N)c9nc8c8ccc(c9ccc(c(=O)n3c2c1)c4c95)c6c78)CCCCCCCC.CCCCCCCCCCCCC(C#Cc1cc(N)c2nc3c4cc(CCCCCCCC)c5c6ccc7c(=O)n8c9cc(C#CC(CCCCCCCCCC)CCCCCCCCCCCC)cc([N+](=O)[O-])c9nc8c8cc(CCCCCCCC)c(c9ccc(c(=O)n3c2c1)c4c95)c6c78)CCCCCCCCCC
InChIInChI=1S/C102H140N6O4.C78H94N6O2/c1-7-13-19-25-31-35-37-41-45-51-56-75(55-49-43-39-33-27-21-15-9-3)61-63-77-69-87(103)97-88(70-77)106-99(104-97)85-73-79(59-53-47-29-23-17-11-5)91-82-66-68-84-94-86(74-80(60-54-48-30-24-18-12-6)92(96(82)94)81-65-67-83(101(106)109)93(85)95(81)91)100-105-98-89(107(100)102(84)110)71-78(72-90(98)108(111)112)64-62-76(57-50-44-40-34-28-22-16-10-4)58-52-46-42-38-36-32-26-20-14-8-2;1-5-9-13-17-21-23-27-31-35-53(33-29-25-19-15-11-7-3)37-39-55-49-65(79)73-67(51-55)83-75(81-73)61-45-41-57-60-44-48-64-72-62(46-42-58(70(60)72)59-43-47-63(77(83)85)71(61)69(57)59)76-82-74-66(80)50-56(52-68(74)84(76)78(64)86)40-38-54(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h65-76H,7-60,103H2,1-6H3;41-54H,5-36,79-80H2,1-4H3
InChIKeySULIUNDQGIFGRX-UHFFFAOYSA-N
MW2661.93 g/mol
LogP51.06
Rot. Bonds87

About 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

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 (PubChem CID 160940523) has the molecular formula C180H234N12O6 and a molecular weight of 2661.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID160940523
Molecular FormulaC180H234N12O6
Molecular Weight2661.93 g/mol
Exact Mass2659.84
IUPAC Name9-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
SMILESCCCCCCCCCCC(C#Cc1cc(N)c2nc3c4ccc5c6ccc7c(=O)n8c9cc(C#CC(CCCCCCCC)CCCCCCCCCC)cc(N)c9nc8c8ccc(c9ccc(c(=O)n3c2c1)c4c95)c6c78)CCCCCCCC.CCCCCCCCCCCCC(C#Cc1cc(N)c2nc3c4cc(CCCCCCCC)c5c6ccc7c(=O)n8c9cc(C#CC(CCCCCCCCCC)CCCCCCCCCCCC)cc([N+](=O)[O-])c9nc8c8cc(CCCCCCCC)c(c9ccc(c(=O)n3c2c1)c4c95)c6c78)CCCCCCCCCC
InChIInChI=1S/C102H140N6O4.C78H94N6O2/c1-7-13-19-25-31-35-37-41-45-51-56-75(55-49-43-39-33-27-21-15-9-3)61-63-77-69-87(103)97-88(70-77)106-99(104-97)85-73-79(59-53-47-29-23-17-11-5)91-82-66-68-84-94-86(74-80(60-54-48-30-24-18-12-6)92(96(82)94)81-65-67-83(101(106)109)93(85)95(81)91)100-105-98-89(107(100)102(84)110)71-78(72-90(98)108(111)112)64-62-76(57-50-44-40-34-28-22-16-10-4)58-52-46-42-38-36-32-26-20-14-8-2;1-5-9-13-17-21-23-27-31-35-53(33-29-25-19-15-11-7-3)37-39-55-49-65(79)73-67(51-55)83-75(81-73)61-45-41-57-60-44-48-64-72-62(46-42-58(70(60)72)59-43-47-63(77(83)85)71(61)69(57)59)76-82-74-66(80)50-56(52-68(74)84(76)78(64)86)40-38-54(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h65-76H,7-60,103H2,1-6H3;41-54H,5-36,79-80H2,1-4H3
InChIKeySULIUNDQGIFGRX-UHFFFAOYSA-N
XLogP51.06
TPSA258.68 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds87
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002661.93
LogP ≤ 551.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC(C#Cc1cc(N)c2nc3c4ccc5c6ccc7c(=O)n8c9cc(C#CC(CCCCCCCC)CCCCCCCCCC)cc(N)c9nc8c8ccc(c9ccc(c(=O)n3c2c1)c4c95)c6c78)CCCCCCCC.CCCCCCCCCCCCC(C#Cc1cc(N)c2nc3c4cc(CCCCCCCC)c5c6ccc7c(=O)n8c9cc(C#CC(CCCCCCCCCC)CCCCCCCCCCCC)cc([N+](=O)[O-])c9nc8c8cc(CCCCCCCC)c(c9ccc(c(=O)n3c2c1)c4c95)c6c78)CCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is SULIUNDQGIFGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H140N6O4.C78H94N6O2/c1-7-13-19-25-31-35-37-41-45-51-56-75(55-49-43-39-33-27-21-15-9-3)61-63-77-69-87(103)97-88(70-77)106-99(104-97)85-73-79(59-53-47-29-23-17-11-5)91-82-66-68-84-94-86(74-80(60-54-48-30-24-18-12-6)92(96(82)94)81-65-67-83(101(106)109)93(85)95(81)91)100-105-98-89(107(100)102(84)110)71-78(72-90(98)108(111)112)64-62-76(57-50-44-40-34-28-22-16-10-4)58-52-46-42-38-36-32-26-20-14-8-2;1-5-9-13-17-21-23-27-31-35-53(33-29-25-19-15-11-7-3)37-39-55-49-65(79)73-67(51-55)83-75(81-73)61-45-41-57-60-44-48-64-72-62(46-42-58(70(60)72)59-43-47-63(77(83)85)71(61)69(57)59)76-82-74-66(80)50-56(52-68(74)84(76)78(64)86)40-38-54(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h65-76H,7-60,103H2,1-6H3;41-54H,5-36,79-80H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 2661.93 g/mol, XLogP of 51.06, 87 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160940523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).