3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone

C35H25N5O5 — CID 25191220

IUPAC3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone
SMILESO=C1CCc2c(c3c4c(c5c6c(c7c8c(c9c%10c(c2c2c3c5c7c92)NC(=O)CC%10)NC(=O)CC8)NC(=O)CC6)NC(=O)CC4)N1
InChIInChI=1S/C35H25N5O5/c41-16-6-1-11-21-26-27-22(31(11)36-16)12-2-7-18(43)38-33(12)24-14-4-9-20(45)40-35(14)25-15-5-10-19(44)39-34(15)23(28(26)30(25)29(24)27)13-3-8-17(42)37-32(13)21/h1-10H2,(H,36,41)(H,37,42)(H,38,43)(H,39,44)(H,40,45)
InChIKeyJPEVGQDQPQVBMV-UHFFFAOYSA-N
MW595.62 g/mol
LogP5.19
Rot. Bonds

About 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone

3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone (PubChem CID 25191220) has the molecular formula C35H25N5O5 and a molecular weight of 595.62 g/mol. Its IUPAC name is 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone.

Molecular Properties

Compound Name3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone
PubChem CID25191220
Molecular FormulaC35H25N5O5
Molecular Weight595.62 g/mol
Exact Mass595.19
IUPAC Name3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone
SMILESO=C1CCc2c(c3c4c(c5c6c(c7c8c(c9c%10c(c2c2c3c5c7c92)NC(=O)CC%10)NC(=O)CC8)NC(=O)CC6)NC(=O)CC4)N1
InChIInChI=1S/C35H25N5O5/c41-16-6-1-11-21-26-27-22(31(11)36-16)12-2-7-18(43)38-33(12)24-14-4-9-20(45)40-35(14)25-15-5-10-19(44)39-34(15)23(28(26)30(25)29(24)27)13-3-8-17(42)37-32(13)21/h1-10H2,(H,36,41)(H,37,42)(H,38,43)(H,39,44)(H,40,45)
InChIKeyJPEVGQDQPQVBMV-UHFFFAOYSA-N
XLogP5.19
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone with MolForge

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Related Compounds

1,1'-biphenyl-4,4'-diylbis(1,4-dihydrobenzo[f]quinolin-3(2H)-one)
CID 12060428
5,10,19,24,29-Pentazaundecacyclo[21.10.2.02,15.03,8.04,32.09,14.013,18.016,34.017,22.027,35.028,33]pentatriaconta-1,3,8,13,15,17,22,27,32,34-decaene-6,11,20,25,30-pentone
CID 25191093
Copper;3,10,17,24,31-pentahydroxy-3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone
CID 25191862
3,10,17,24,31-Pentahydroxy-3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone
CID 25191863
(1S)-1-[4-[4-[(1S)-3-oxo-2,4-dihydro-1H-benzo[f]quinolin-1-yl]phenyl]phenyl]-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 98059803
(1S)-1-[4-[4-[(1R)-3-oxo-2,4-dihydro-1H-benzo[f]quinolin-1-yl]phenyl]phenyl]-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 98059805
(1R)-1-[4-[4-[(1R)-3-oxo-2,4-dihydro-1H-benzo[f]quinolin-1-yl]phenyl]phenyl]-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 98059807

Frequently Asked Questions

What is the IUPAC name of 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone?
The IUPAC name of 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone (CID 25191220) is 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone.
What is the SMILES notation for 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone?
The canonical SMILES for 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone is O=C1CCc2c(c3c4c(c5c6c(c7c8c(c9c%10c(c2c2c3c5c7c92)NC(=O)CC%10)NC(=O)CC8)NC(=O)CC6)NC(=O)CC4)N1.
What is the InChIKey of 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone?
The InChIKey is JPEVGQDQPQVBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N5O5/c41-16-6-1-11-21-26-27-22(31(11)36-16)12-2-7-18(43)38-33(12)24-14-4-9-20(45)40-35(14)25-15-5-10-19(44)39-34(15)23(28(26)30(25)29(24)27)13-3-8-17(42)37-32(13)21/h1-10H2,(H,36,41)(H,37,42)(H,38,43)(H,39,44)(H,40,45).
What are the key properties of 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone?
3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone has a molecular weight of 595.62 g/mol, XLogP of 5.19, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,17,24,31-pentazaundecacyclo[27.6.5.02,7.08,37.09,14.015,38.016,21.022,39.023,28.030,35.036,40]tetraconta-1,7,9(14),15(38),16(21),22,28,30(35),36,39-decaene-4,11,18,25,32-pentone is sourced from PubChem (CID 25191220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).