3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene

C48H30N2 — CID 153310630

IUPAC3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene
SMILESc1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc2cc1
InChIInChI=1S/C48H30N2/c1-5-33-6-2-31(1)32-3-7-34(8-4-32)36-11-15-38(16-12-36)40-19-23-42(24-20-40)46-30-28-44-26-25-43-27-29-45(49-47(43)48(44)50-46)41-21-17-39(18-22-41)37-13-9-35(33)10-14-37/h1-30H/b32-31-,35-33-,36-34-,39-37-,40-38-,45-41-,46-42-
InChIKeyRAKLGHMJBAFWBF-OOXQJVRJSA-N
MW634.78 g/mol
LogP13.10
Rot. Bonds

About 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene

3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene (PubChem CID 153310630) has the molecular formula C48H30N2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene.

Molecular Properties

Compound Name3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene
PubChem CID153310630
Molecular FormulaC48H30N2
Molecular Weight634.78 g/mol
Exact Mass634.24
IUPAC Name3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene
SMILESc1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc2cc1
InChIInChI=1S/C48H30N2/c1-5-33-6-2-31(1)32-3-7-34(8-4-32)36-11-15-38(16-12-36)40-19-23-42(24-20-40)46-30-28-44-26-25-43-27-29-45(49-47(43)48(44)50-46)41-21-17-39(18-22-41)37-13-9-35(33)10-14-37/h1-30H/b32-31-,35-33-,36-34-,39-37-,40-38-,45-41-,46-42-
InChIKeyRAKLGHMJBAFWBF-OOXQJVRJSA-N
XLogP13.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene?
The IUPAC name of 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene (CID 153310630) is 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene.
What is the SMILES notation for 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene?
The canonical SMILES for 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene is c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc2cc1.
What is the InChIKey of 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene?
The InChIKey is RAKLGHMJBAFWBF-OOXQJVRJSA-N. The full InChI is InChI=1S/C48H30N2/c1-5-33-6-2-31(1)32-3-7-34(8-4-32)36-11-15-38(16-12-36)40-19-23-42(24-20-40)46-30-28-44-26-25-43-27-29-45(49-47(43)48(44)50-46)41-21-17-39(18-22-41)37-13-9-35(33)10-14-37/h1-30H/b32-31-,35-33-,36-34-,39-37-,40-38-,45-41-,46-42-.
What are the key properties of 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene?
3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene has a molecular weight of 634.78 g/mol, XLogP of 13.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene is sourced from PubChem (CID 153310630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).