14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

C28H16N4O4 — CID 22280983

IUPAC14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
SMILESNc1cc2[nH]c3c(cc(N)c4c(=O)c5ccccc5c(=O)c43)[nH]c2c2c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C28H16N4O4/c29-15-9-17-23(21-19(15)25(33)11-5-1-3-7-13(11)27(21)35)31-18-10-16(30)20-22(24(18)32-17)28(36)14-8-4-2-6-12(14)26(20)34/h1-10,31-32H,29-30H2
InChIKeyMXCIPAARXBPLNC-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.31
Rot. Bonds

About 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone (PubChem CID 22280983) has the molecular formula C28H16N4O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone.

Molecular Properties

Compound Name14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
PubChem CID22280983
Molecular FormulaC28H16N4O4
Molecular Weight472.46 g/mol
Exact Mass472.12
IUPAC Name14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
SMILESNc1cc2[nH]c3c(cc(N)c4c(=O)c5ccccc5c(=O)c43)[nH]c2c2c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C28H16N4O4/c29-15-9-17-23(21-19(15)25(33)11-5-1-3-7-13(11)27(21)35)31-18-10-16(30)20-22(24(18)32-17)28(36)14-8-4-2-6-12(14)26(20)34/h1-10,31-32H,29-30H2
InChIKeyMXCIPAARXBPLNC-UHFFFAOYSA-N
XLogP3.31
TPSA151.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone with MolForge

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Related Compounds

14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 20679827
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane
CID 90828687
N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide
CID 165340131
14,29-diamino-15,30-dichloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 71301163
7,24-dibromo-3,20-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,10(36),11,13,15,18,21(26),22,24,27(35),28,30,32-hexadecaene-17,34-dione
CID 89336176
1-amino-4-anilino-2-bromoanthracene-9,10-dione;14,29-dianilino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
CID 161219906
2-methyl-9H-carbazole-1,4-diamine
CID 68823015
18,31,44-triazapentadecacyclo[30.27.0.02,30.03,19.04,17.07,16.09,14.020,29.022,27.033,42.035,40.043,59.045,58.046,55.048,53]nonapentaconta-1(59),2,4(17),5,7(16),9,11,13,19,22,24,26,29,32,35,37,39,42,45(58),46(55),48,50,52,56-tetracosaene-8,15,21,28,34,41,47,54-octone
CID 91809073
2,3-diphenyl-1,4-dihydronaphtho[3,2-g]quinoxaline-5,6,11,12-tetrone
CID 15134072
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane;(hydroxy-methyl-oxido-oxo-λ6-sulfanyl)phosphane
CID 160809249
6,13-diazatetracyclo[12.4.0.02,5.07,12]octadeca-1(18),2(5),7,9,11,14,16-heptaene-3,4-dione
CID 51038700
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402

Frequently Asked Questions

What is the IUPAC name of 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The IUPAC name of 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone (CID 22280983) is 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone.
What is the SMILES notation for 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The canonical SMILES for 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone is Nc1cc2[nH]c3c(cc(N)c4c(=O)c5ccccc5c(=O)c43)[nH]c2c2c(=O)c3ccccc3c(=O)c12.
What is the InChIKey of 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The InChIKey is MXCIPAARXBPLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O4/c29-15-9-17-23(21-19(15)25(33)11-5-1-3-7-13(11)27(21)35)31-18-10-16(30)20-22(24(18)32-17)28(36)14-8-4-2-6-12(14)26(20)34/h1-10,31-32H,29-30H2.
What are the key properties of 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone has a molecular weight of 472.46 g/mol, XLogP of 3.31, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone is sourced from PubChem (CID 22280983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).