18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene

C31H18N6 — CID 160908699

IUPAC18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
SMILESc1ccc(-n2c3ccc4c5ccccc5[nH]c4c3c3c2nc2c4cccnc4c4cccnc4n23)cc1
InChIInChI=1S/C31H18N6/c1-2-8-18(9-3-1)36-24-15-14-20-19-10-4-5-13-23(19)34-27(20)25(24)28-31(36)35-30-22-12-6-16-32-26(22)21-11-7-17-33-29(21)37(28)30/h1-17,34H
InChIKeySKLNUELFCODMEU-UHFFFAOYSA-N
MW474.53 g/mol
LogP7.16
Rot. Bonds1

About 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene

18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene (PubChem CID 160908699) has the molecular formula C31H18N6 and a molecular weight of 474.53 g/mol. Its IUPAC name is 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene.

Molecular Properties

Compound Name18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
PubChem CID160908699
Molecular FormulaC31H18N6
Molecular Weight474.53 g/mol
Exact Mass474.16
IUPAC Name18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
SMILESc1ccc(-n2c3ccc4c5ccccc5[nH]c4c3c3c2nc2c4cccnc4c4cccnc4n23)cc1
InChIInChI=1S/C31H18N6/c1-2-8-18(9-3-1)36-24-15-14-20-19-10-4-5-13-23(19)34-27(20)25(24)28-31(36)35-30-22-12-6-16-32-26(22)21-11-7-17-33-29(21)37(28)30/h1-17,34H
InChIKeySKLNUELFCODMEU-UHFFFAOYSA-N
XLogP7.16
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene with MolForge

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Related Compounds

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CID 159905564
3,5,10,15,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 166802554
26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene
CID 163452056
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CID 90270162
5-phenyl-3,12-dihydroindolo[3,2-c]carbazol-3-ylium
CID 153438555
7,16-diphenyl-7,16,22,24,29,34-hexazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157071850
19-phenyl-3,5,10,15,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 160711292
1,1'-biphenyl;5-[3-(3-phenylphenyl)phenyl]-12H-indolo[3,2-c]carbazole
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3,8-diphenyl-3,8,22,26,29,34-hexazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160557227
20-phenyl-9-[4-(4-phenylphenyl)quinazolin-2-yl]-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
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9-phenylpyrido[2,3-b]indole
CID 15939260
15-(2-phenylphenyl)-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965447

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene?
The IUPAC name of 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene (CID 160908699) is 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene.
What is the SMILES notation for 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene?
The canonical SMILES for 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene is c1ccc(-n2c3ccc4c5ccccc5[nH]c4c3c3c2nc2c4cccnc4c4cccnc4n23)cc1.
What is the InChIKey of 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene?
The InChIKey is SKLNUELFCODMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N6/c1-2-8-18(9-3-1)36-24-15-14-20-19-10-4-5-13-23(19)34-27(20)25(24)28-31(36)35-30-22-12-6-16-32-26(22)21-11-7-17-33-29(21)37(28)30/h1-17,34H.
What are the key properties of 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene?
18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene has a molecular weight of 474.53 g/mol, XLogP of 7.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene is sourced from PubChem (CID 160908699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).