10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene

C36H28N4 — CID 70685689

IUPAC10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene
SMILESc1ccc2c3c([nH]c2c1)Cc1[nH]c2ccccc2c1Cc1c([nH]c2ccccc12)Cc1c([nH]c2ccccc12)C3
InChIInChI=1S/C36H28N4/c1-5-13-29-21(9-1)25-17-26-22-10-2-6-14-30(22)39-35(26)20-36-28(24-12-4-8-16-32(24)40-36)19-34-27(18-33(25)37-29)23-11-3-7-15-31(23)38-34/h1-16,37-40H,17-20H2
InChIKeyCBSDTTDJDADVFR-UHFFFAOYSA-N
MW516.65 g/mol
LogP8.29
Rot. Bonds

About 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene

10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene (PubChem CID 70685689) has the molecular formula C36H28N4 and a molecular weight of 516.65 g/mol. Its IUPAC name is 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene.

Molecular Properties

Compound Name10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene
PubChem CID70685689
Molecular FormulaC36H28N4
Molecular Weight516.65 g/mol
Exact Mass516.23
IUPAC Name10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene
SMILESc1ccc2c3c([nH]c2c1)Cc1[nH]c2ccccc2c1Cc1c([nH]c2ccccc12)Cc1c([nH]c2ccccc12)C3
InChIInChI=1S/C36H28N4/c1-5-13-29-21(9-1)25-17-26-22-10-2-6-14-30(22)39-35(26)20-36-28(24-12-4-8-16-32(24)40-36)19-34-27(18-33(25)37-29)23-11-3-7-15-31(23)38-34/h1-16,37-40H,17-20H2
InChIKeyCBSDTTDJDADVFR-UHFFFAOYSA-N
XLogP8.29
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene?
The IUPAC name of 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene (CID 70685689) is 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene.
What is the SMILES notation for 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene?
The canonical SMILES for 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene is c1ccc2c3c([nH]c2c1)Cc1[nH]c2ccccc2c1Cc1c([nH]c2ccccc12)Cc1c([nH]c2ccccc12)C3.
What is the InChIKey of 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene?
The InChIKey is CBSDTTDJDADVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4/c1-5-13-29-21(9-1)25-17-26-22-10-2-6-14-30(22)39-35(26)20-36-28(24-12-4-8-16-32(24)40-36)19-34-27(18-33(25)37-29)23-11-3-7-15-31(23)38-34/h1-16,37-40H,17-20H2.
What are the key properties of 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene?
10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene has a molecular weight of 516.65 g/mol, XLogP of 8.29, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20,30,34-tetrazanonacyclo[31.7.0.03,11.04,9.013,21.014,19.023,31.024,29.035,40]tetraconta-1(33),3(11),4,6,8,13(21),14,16,18,23(31),24,26,28,35,37,39-hexadecaene is sourced from PubChem (CID 70685689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).