8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C71H48N2 — CID 118633465

About 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 118633465) has the molecular formula C71H48N2 and a molecular weight of 929.18 g/mol. Its IUPAC name is 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

• Compound Name: 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• PubChem CID: 118633465
• Molecular Formula: C71H48N2
• Molecular Weight: 929.18 g/mol
• Exact Mass: 928.38
• IUPAC Name: 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• SMILES: CC1(C)c2cc(N(c3ccc4ccc5ccccc5c4c3)c3cccc4ccccc34)ccc2-c2cc3ccc(N(c4ccc5ccc6ccccc6c5c4)c4cccc5ccccc45)cc3c3cccc1c23
• InChI: InChI=1S/C71H48N2/c1-71(2)66-25-13-24-61-64-43-54(72(68-26-11-18-45-14-5-9-22-58(45)68)52-35-32-49-30-28-47-16-3-7-20-56(47)62(49)41-52)37-34-51(64)40-65(70(61)66)60-39-38-55(44-67(60)71)73(69-27-12-19-46-15-6-10-23-59(46)69)53-36-33-50-31-29-48-17-4-8-21-57(48)63(50)42-53/h3-44H,1-2H3
• InChIKey: GPCPKKRTLWGDCX-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.18
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The IUPAC name of 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 118633465) is 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

What is the SMILES notation for 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The canonical SMILES for 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC1(C)c2cc(N(c3ccc4ccc5ccccc5c4c3)c3cccc4ccccc34)ccc2-c2cc3ccc(N(c4ccc5ccc6ccccc6c5c4)c4cccc5ccccc45)cc3c3cccc1c23.

What is the InChIKey of 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The InChIKey is GPCPKKRTLWGDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48N2/c1-71(2)66-25-13-24-61-64-43-54(72(68-26-11-18-45-14-5-9-22-58(45)68)52-35-32-49-30-28-47-16-3-7-20-56(47)62(49)41-52)37-34-51(64)40-65(70(61)66)60-39-38-55(44-67(60)71)73(69-27-12-19-46-15-6-10-23-59(46)69)53-36-33-50-31-29-48-17-4-8-21-57(48)63(50)42-53/h3-44H,1-2H3.

What are the key properties of 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 929.18 g/mol, XLogP of 20.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 118633465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).