18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene

C38H23N5 — CID 163647459

IUPAC18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5c6c7cnccc7c7nccn7c6ccc5n(-c5ccccc5)c4ccc32)cc1
InChIInChI=1S/C38H23N5/c1-3-9-24(10-4-1)42-29-14-8-7-13-27(29)34-31(42)17-18-33-36(34)37-32(43(33)25-11-5-2-6-12-25)16-15-30-35(37)28-23-39-20-19-26(28)38-40-21-22-41(30)38/h1-23H
InChIKeyXZBTXQPEMQBSFA-UHFFFAOYSA-N
MW549.64 g/mol
LogP9.23
Rot. Bonds2

About 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene

18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene (PubChem CID 163647459) has the molecular formula C38H23N5 and a molecular weight of 549.64 g/mol. Its IUPAC name is 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene
PubChem CID163647459
Molecular FormulaC38H23N5
Molecular Weight549.64 g/mol
Exact Mass549.20
IUPAC Name18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5c6c7cnccc7c7nccn7c6ccc5n(-c5ccccc5)c4ccc32)cc1
InChIInChI=1S/C38H23N5/c1-3-9-24(10-4-1)42-29-14-8-7-13-27(29)34-31(42)17-18-33-36(34)37-32(43(33)25-11-5-2-6-12-25)16-15-30-35(37)28-23-39-20-19-26(28)38-40-21-22-41(30)38/h1-23H
InChIKeyXZBTXQPEMQBSFA-UHFFFAOYSA-N
XLogP9.23
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene?
The IUPAC name of 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene (CID 163647459) is 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene.
What is the SMILES notation for 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene?
The canonical SMILES for 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene is c1ccc(-n2c3ccccc3c3c4c5c6c7cnccc7c7nccn7c6ccc5n(-c5ccccc5)c4ccc32)cc1.
What is the InChIKey of 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene?
The InChIKey is XZBTXQPEMQBSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N5/c1-3-9-24(10-4-1)42-29-14-8-7-13-27(29)34-31(42)17-18-33-36(34)37-32(43(33)25-11-5-2-6-12-25)16-15-30-35(37)28-23-39-20-19-26(28)38-40-21-22-41(30)38/h1-23H.
What are the key properties of 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene?
18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene has a molecular weight of 549.64 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,23-diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene is sourced from PubChem (CID 163647459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).