3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene

C48H27N — CID 137383590

About 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene

3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene (PubChem CID 137383590) has the molecular formula C48H27N and a molecular weight of 617.75 g/mol. Its IUPAC name is 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene.

Molecular Properties

• Compound Name: 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene
• PubChem CID: 137383590
• Molecular Formula: C48H27N
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.21
• IUPAC Name: 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene
• SMILES: c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6cc7[nH]c8ccccc8c7c7cccc(c23)c67)c54)cc1
• InChI: InChI=1S/C48H27N/c1-3-13-27(14-4-1)41-37-25-36-30-18-8-7-17-29(30)31-20-11-22-34(43(31)36)46(37)42(28-15-5-2-6-16-28)48-38-26-40-45(32-19-9-10-24-39(32)49-40)33-21-12-23-35(44(33)38)47(41)48/h1-26,49H
• InChIKey: AHJCSOYKLDWXSH-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 15.79 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene?

The IUPAC name of 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene (CID 137383590) is 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene.

What is the SMILES notation for 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene?

The canonical SMILES for 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene is c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6cc7[nH]c8ccccc8c7c7cccc(c23)c67)c54)cc1.

What is the InChIKey of 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene?

The InChIKey is AHJCSOYKLDWXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N/c1-3-13-27(14-4-1)41-37-25-36-30-18-8-7-17-29(30)31-20-11-22-34(43(31)36)46(37)42(28-15-5-2-6-16-28)48-38-26-40-45(32-19-9-10-24-39(32)49-40)33-21-12-23-35(44(33)38)47(41)48/h1-26,49H.

What are the key properties of 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene?

3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene has a molecular weight of 617.75 g/mol, XLogP of 13.60, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene is sourced from PubChem (CID 137383590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).