3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene

C37H22N4 — CID 162263025

IUPAC3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(c5c(c6cccnc6n6c7ccccc7nc56)c32)Cc2ccccc2-4)cc1
InChIInChI=1S/C37H22N4/c1-2-12-23(13-3-1)40-29-18-8-6-15-25(29)32-31-24-14-5-4-11-22(24)21-27(31)34-33(35(32)40)26-16-10-20-38-36(26)41-30-19-9-7-17-28(30)39-37(34)41/h1-20H,21H2
InChIKeyHOYIWXUGHLUQSW-UHFFFAOYSA-N
MW522.61 g/mol
LogP8.86
Rot. Bonds1

About 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene

3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene (PubChem CID 162263025) has the molecular formula C37H22N4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene.

Molecular Properties

Compound Name3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene
PubChem CID162263025
Molecular FormulaC37H22N4
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(c5c(c6cccnc6n6c7ccccc7nc56)c32)Cc2ccccc2-4)cc1
InChIInChI=1S/C37H22N4/c1-2-12-23(13-3-1)40-29-18-8-6-15-25(29)32-31-24-14-5-4-11-22(24)21-27(31)34-33(35(32)40)26-16-10-20-38-36(26)41-30-19-9-7-17-28(30)39-37(34)41/h1-20H,21H2
InChIKeyHOYIWXUGHLUQSW-UHFFFAOYSA-N
XLogP8.86
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene with MolForge

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Related Compounds

25,27,34-triazanonacyclo[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),22,24,28,30,32,34-hexadecaene
CID 157201442
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
3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160819545
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 138640119
9,18-diphenyl-9,18,21,23,29,35-hexazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,12,14,16,19,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159905564
7,17-diphenyl-7,17,22,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30(35),31,33-hexadecaene
CID 140956283
12-phenyl-12,22,27,29,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157140111
10-phenyl-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 160906088
22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene
CID 161062336
3-phenyl-3,22,25,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 159357658
25,27,29,34-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 157124269
22,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158211210

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene?
The IUPAC name of 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene (CID 162263025) is 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene.
What is the SMILES notation for 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene?
The canonical SMILES for 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene is c1ccc(-n2c3ccccc3c3c4c(c5c(c6cccnc6n6c7ccccc7nc56)c32)Cc2ccccc2-4)cc1.
What is the InChIKey of 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene?
The InChIKey is HOYIWXUGHLUQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4/c1-2-12-23(13-3-1)40-29-18-8-6-15-25(29)32-31-24-14-5-4-11-22(24)21-27(31)34-33(35(32)40)26-16-10-20-38-36(26)41-30-19-9-7-17-28(30)39-37(34)41/h1-20H,21H2.
What are the key properties of 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene?
3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene has a molecular weight of 522.61 g/mol, XLogP of 8.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene is sourced from PubChem (CID 162263025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).