5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene

C43H26N4 — CID 163649028

IUPAC5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene
SMILESCc1ccc2c(c1)c1c3cc(-c4nc5ccccc5nc4-c4ccccc4)ccc3c3c4ccccc4n4c5ccccc5n2c1c34
InChIInChI=1S/C43H26N4/c1-25-19-22-35-31(23-25)39-30-24-27(41-40(26-11-3-2-4-12-26)44-32-14-6-7-15-33(32)45-41)20-21-28(30)38-29-13-5-8-16-34(29)46-36-17-9-10-18-37(36)47(35)43(39)42(38)46/h2-24H,1H3
InChIKeyIKQQTUIBWBWLLS-UHFFFAOYSA-N
MW598.71 g/mol
LogP10.98
Rot. Bonds2

About 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene

5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene (PubChem CID 163649028) has the molecular formula C43H26N4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene.

Molecular Properties

Compound Name5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene
PubChem CID163649028
Molecular FormulaC43H26N4
Molecular Weight598.71 g/mol
Exact Mass598.22
IUPAC Name5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene
SMILESCc1ccc2c(c1)c1c3cc(-c4nc5ccccc5nc4-c4ccccc4)ccc3c3c4ccccc4n4c5ccccc5n2c1c34
InChIInChI=1S/C43H26N4/c1-25-19-22-35-31(23-25)39-30-24-27(41-40(26-11-3-2-4-12-26)44-32-14-6-7-15-33(32)45-41)20-21-28(30)38-29-13-5-8-16-34(29)46-36-17-9-10-18-37(36)47(35)43(39)42(38)46/h2-24H,1H3
InChIKeyIKQQTUIBWBWLLS-UHFFFAOYSA-N
XLogP10.98
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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17-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene
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23-phenyl-13-(3-phenylquinoxalin-2-yl)-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaene
CID 171044309
4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene
CID 163841486
9-phenyl-3-(4-phenylphenyl)-6-[9-[4-(3-phenylquinoxalin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 59489317
3-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258443
9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 130259806
6,15,17-triphenyl-9-(3-phenylquinoxalin-2-yl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,19,21,23-undecaene
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23-phenyl-12-(3-phenylquinoxalin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
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26-[3-(3-phenylphenyl)quinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
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4-[6-[4-(4-methylphenyl)phenyl]-9-phenylcarbazol-3-yl]-N-phenyl-N-[4-(3-phenylquinoxalin-2-yl)phenyl]aniline
CID 59489347
19-[7-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]-9-phenylcarbazol-2-yl]-3-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1,4,6,8,10,12,14,16(30),17(22),18,20,24,26,28-tetradecaene
CID 130266507

Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene?
The IUPAC name of 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene (CID 163649028) is 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene.
What is the SMILES notation for 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene?
The canonical SMILES for 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene is Cc1ccc2c(c1)c1c3cc(-c4nc5ccccc5nc4-c4ccccc4)ccc3c3c4ccccc4n4c5ccccc5n2c1c34.
What is the InChIKey of 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene?
The InChIKey is IKQQTUIBWBWLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4/c1-25-19-22-35-31(23-25)39-30-24-27(41-40(26-11-3-2-4-12-26)44-32-14-6-7-15-33(32)45-41)20-21-28(30)38-29-13-5-8-16-34(29)46-36-17-9-10-18-37(36)47(35)43(39)42(38)46/h2-24H,1H3.
What are the key properties of 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene?
5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene has a molecular weight of 598.71 g/mol, XLogP of 10.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-(3-phenylquinoxalin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9(14),10,12,15(30),16,18,20,23,25,27-tetradecaene is sourced from PubChem (CID 163649028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).