8,8-dimethyl-5-N,16-N-dinaphthalen-2-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 118633447

About 8,8-dimethyl-5-N,16-N-dinaphthalen-2-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-2-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 118633447) 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-2-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-2-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: 118633447
• Molecular Formula: C71H48N2
• Molecular Weight: 929.18 g/mol
• Exact Mass: 928.38
• IUPAC Name: 8,8-dimethyl-5-N,16-N-dinaphthalen-2-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(c3ccc4ccccc4c3)c3ccc4ccc5ccccc5c4c3)ccc2-c2cc3ccc(N(c4ccc5ccccc5c4)c4ccc5ccc6ccccc6c5c4)cc3c3cccc1c23
• InChI: InChI=1S/C71H48N2/c1-71(2)68-21-11-20-63-66-43-58(72(54-31-26-45-12-3-5-16-51(45)38-54)56-33-28-49-24-22-47-14-7-9-18-60(47)64(49)41-56)35-30-53(66)40-67(70(63)68)62-37-36-59(44-69(62)71)73(55-32-27-46-13-4-6-17-52(46)39-55)57-34-29-50-25-23-48-15-8-10-19-61(48)65(50)42-57/h3-44H,1-2H3
• InChIKey: QGHKXESZIWKSHN-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-2-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-2-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 118633447) is 8,8-dimethyl-5-N,16-N-dinaphthalen-2-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-2-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-2-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(c3ccc4ccccc4c3)c3ccc4ccc5ccccc5c4c3)ccc2-c2cc3ccc(N(c4ccc5ccccc5c4)c4ccc5ccc6ccccc6c5c4)cc3c3cccc1c23.

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

What are the key properties of 8,8-dimethyl-5-N,16-N-dinaphthalen-2-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-2-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-2-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 118633447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).