14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene

C36H21N5 — CID 157159894

IUPAC14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5ncccc5n5c6cccnc6nc5c3c2C4)cc1
InChIInChI=1S/C36H21N5/c1-2-8-22(9-3-1)40-28-11-5-4-10-23(28)25-15-14-21-20-27-24(31(21)34(25)40)16-17-26-32(27)36-39-35-30(13-7-19-38-35)41(36)29-12-6-18-37-33(26)29/h1-19H,20H2
InChIKeyHCYDCOUYLVRSBT-UHFFFAOYSA-N
MW523.60 g/mol
LogP8.25
Rot. Bonds1

About 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene

14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 157159894) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

Compound Name14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
PubChem CID157159894
Molecular FormulaC36H21N5
Molecular Weight523.60 g/mol
Exact Mass523.18
IUPAC Name14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5ncccc5n5c6cccnc6nc5c3c2C4)cc1
InChIInChI=1S/C36H21N5/c1-2-8-22(9-3-1)40-28-11-5-4-10-23(28)25-15-14-21-20-27-24(31(21)34(25)40)16-17-26-32(27)36-39-35-30(13-7-19-38-35)41(36)29-12-6-18-37-33(26)29/h1-19H,20H2
InChIKeyHCYDCOUYLVRSBT-UHFFFAOYSA-N
XLogP8.25
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene with MolForge

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Related Compounds

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
12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 161499634
14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 157278883
19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 161259395
3,7-diphenyl-3,7,22,24,29,34-hexazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160933180
16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 159493472
17-phenyl-17,24,27,32,34-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 158473791
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
13,17-diphenyl-13,17,25,27,32,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,25,27,32,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,25,27,32,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,25,27,32,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 159886468
22,27,32,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 161059308
12-phenyl-12,24,27,31,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,24,27,31,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,24,27,31,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;24,27,31,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 160881670
21,26,29,35-tetrazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159598176

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?
The IUPAC name of 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 157159894) is 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene.
What is the SMILES notation for 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?
The canonical SMILES for 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5ncccc5n5c6cccnc6nc5c3c2C4)cc1.
What is the InChIKey of 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?
The InChIKey is HCYDCOUYLVRSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N5/c1-2-8-22(9-3-1)40-28-11-5-4-10-23(28)25-15-14-21-20-27-24(31(21)34(25)40)16-17-26-32(27)36-39-35-30(13-7-19-38-35)41(36)29-12-6-18-37-33(26)29/h1-19H,20H2.
What are the key properties of 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?
14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene has a molecular weight of 523.60 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-14,22,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 157159894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).