4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene

C75H39N3 — CID 59319052

About 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene

4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene (PubChem CID 59319052) has the molecular formula C75H39N3 and a molecular weight of 982.16 g/mol. Its IUPAC name is 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene.

Molecular Properties

• Compound Name: 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
• PubChem CID: 59319052
• Molecular Formula: C75H39N3
• Molecular Weight: 982.16 g/mol
• Exact Mass: 981.31
• IUPAC Name: 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
• SMILES: c1cnc2c(c1)-c1cccc3c1c-2cc1c2ccccc2c(-c2cc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ncccc4-7)cc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ncccc4-7)c2)cc31
• InChI: InChI=1S/C75H39N3/c1-4-16-46-43(13-1)58(34-64-52-22-7-19-49-55-25-10-28-76-73(55)67(70(49)52)37-61(46)64)40-31-41(59-35-65-53-23-8-20-50-56-26-11-29-77-74(56)68(71(50)53)38-62(65)47-17-5-2-14-44(47)59)33-42(32-40)60-36-66-54-24-9-21-51-57-27-12-30-78-75(57)69(72(51)54)39-63(66)48-18-6-3-15-45(48)60/h1-39H
• InChIKey: QWSOQQRMWCNCGN-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.16
LogP ≤ 5	20.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene?

The IUPAC name of 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene (CID 59319052) is 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene.

What is the SMILES notation for 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene?

The canonical SMILES for 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene is c1cnc2c(c1)-c1cccc3c1c-2cc1c2ccccc2c(-c2cc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ncccc4-7)cc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ncccc4-7)c2)cc31.

What is the InChIKey of 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene?

The InChIKey is QWSOQQRMWCNCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H39N3/c1-4-16-46-43(13-1)58(34-64-52-22-7-19-49-55-25-10-28-76-73(55)67(70(49)52)37-61(46)64)40-31-41(59-35-65-53-23-8-20-50-56-26-11-29-77-74(56)68(71(50)53)38-62(65)47-17-5-2-14-44(47)59)33-42(32-40)60-36-66-54-24-9-21-51-57-27-12-30-78-75(57)69(72(51)54)39-63(66)48-18-6-3-15-45(48)60/h1-39H.

What are the key properties of 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene?

4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene has a molecular weight of 982.16 g/mol, XLogP of 20.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 59319052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).