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

C23H13N5 — CID 166802554

IUPAC3,5,10,15,19-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
SMILESc1ccc2c(c1)[nH]c1c2ccc2c1c1ncccc1n1c3cccnc3nc21
InChIInChI=1S/C23H13N5/c1-2-6-16-13(5-1)14-9-10-15-19(20(14)26-16)21-17(7-3-11-24-21)28-18-8-4-12-25-22(18)27-23(15)28/h1-12,26H
InChIKeyWCUJHCDKHTYVQP-UHFFFAOYSA-N
MW359.39 g/mol
LogP5.22
Rot. Bonds

About 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

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 (PubChem CID 166802554) has the molecular formula C23H13N5 and a molecular weight of 359.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5,10,15,19-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
PubChem CID166802554
Molecular FormulaC23H13N5
Molecular Weight359.39 g/mol
Exact Mass359.12
IUPAC Name3,5,10,15,19-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
SMILESc1ccc2c(c1)[nH]c1c2ccc2c1c1ncccc1n1c3cccnc3nc21
InChIInChI=1S/C23H13N5/c1-2-6-16-13(5-1)14-9-10-15-19(20(14)26-16)21-17(7-3-11-24-21)28-18-8-4-12-25-22(18)27-23(15)28/h1-12,26H
InChIKeyWCUJHCDKHTYVQP-UHFFFAOYSA-N
XLogP5.22
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 166802615
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
2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432306
3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432144
3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 135264608
23-methyl-22-(2-methylphenyl)-3,10,12,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11(16),12,14,18(26),20(25),21,23,27-tridecaene
CID 166802327
21-phenyl-3,5,10,14,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene
CID 159914095
1-(2-triphenylen-1-yl-3-pyridinyl)-9H-carbazole
CID 175594588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)[nH]c1c2ccc2c1c1ncccc1n1c3cccnc3nc21.
What is the InChIKey of 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?
The InChIKey is WCUJHCDKHTYVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N5/c1-2-6-16-13(5-1)14-9-10-15-19(20(14)26-16)21-17(7-3-11-24-21)28-18-8-4-12-25-22(18)27-23(15)28/h1-12,26H.
What are the key properties of 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?
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 has a molecular weight of 359.39 g/mol, XLogP of 5.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166802554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).