5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C63H41N — CID 89074288

About 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 89074288) has the molecular formula C63H41N and a molecular weight of 812.03 g/mol. Its IUPAC name is 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 89074288
• Molecular Formula: C63H41N
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.32
• IUPAC Name: 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• SMILES: CC1(C)c2cc(-c3c4ccccc4cc4ccccc34)ccc2-n2c3ccc(-c4c5ccccc5cc5ccccc45)cc3c3cc(-c4c5ccccc5cc5ccccc45)cc1c32
• InChI: InChI=1S/C63H41N/c1-63(2)55-36-45(60-49-23-11-5-17-40(49)32-41-18-6-12-24-50(41)60)28-30-58(55)64-57-29-27-44(59-47-21-9-3-15-38(47)31-39-16-4-10-22-48(39)59)34-53(57)54-35-46(37-56(63)62(54)64)61-51-25-13-7-19-42(51)33-43-20-8-14-26-52(43)61/h3-37H,1-2H3
• InChIKey: LQVMGTFKMBKPCU-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 89074288) is 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is CC1(C)c2cc(-c3c4ccccc4cc4ccccc34)ccc2-n2c3ccc(-c4c5ccccc5cc5ccccc45)cc3c3cc(-c4c5ccccc5cc5ccccc45)cc1c32.

What is the InChIKey of 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is LQVMGTFKMBKPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N/c1-63(2)55-36-45(60-49-23-11-5-17-40(49)32-41-18-6-12-24-50(41)60)28-30-58(55)64-57-29-27-44(59-47-21-9-3-15-38(47)31-39-16-4-10-22-48(39)59)34-53(57)54-35-46(37-56(63)62(54)64)61-51-25-13-7-19-42(51)33-43-20-8-14-26-52(43)61/h3-37H,1-2H3.

What are the key properties of 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 812.03 g/mol, XLogP of 17.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 89074288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).