3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine

C59H44N2 — CID 171052277

About 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine

3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine (PubChem CID 171052277) has the molecular formula C59H44N2 and a molecular weight of 781.02 g/mol. Its IUPAC name is 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
• PubChem CID: 171052277
• Molecular Formula: C59H44N2
• Molecular Weight: 781.02 g/mol
• Exact Mass: 780.35
• IUPAC Name: 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2cc3ccc4c(N(c5cccc(-c6ccccc6-c6ccccc6)c5)c5cccc(N(c6ccccc6)c6ccccc6)c5)cccc4c3cc21
• InChI: InChI=1S/C59H44N2/c1-59(2)56-33-15-14-31-52(56)55-38-43-35-36-53-51(54(43)40-57(55)59)32-18-34-58(53)61(46-26-16-21-42(37-46)50-30-13-12-29-49(50)41-19-6-3-7-20-41)48-28-17-27-47(39-48)60(44-22-8-4-9-23-44)45-24-10-5-11-25-45/h3-40H,1-2H3
• InChIKey: NDADKXOELXHOJZ-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.02
LogP ≤ 5	16.57
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 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

The IUPAC name of 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine (CID 171052277) is 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

The canonical SMILES for 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine is CC1(C)c2ccccc2-c2cc3ccc4c(N(c5cccc(-c6ccccc6-c6ccccc6)c5)c5cccc(N(c6ccccc6)c6ccccc6)c5)cccc4c3cc21.

What is the InChIKey of 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

The InChIKey is NDADKXOELXHOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2/c1-59(2)56-33-15-14-31-52(56)55-38-43-35-36-53-51(54(43)40-57(55)59)32-18-34-58(53)61(46-26-16-21-42(37-46)50-30-13-12-29-49(50)41-19-6-3-7-20-41)48-28-17-27-47(39-48)60(44-22-8-4-9-23-44)45-24-10-5-11-25-45/h3-40H,1-2H3.

What are the key properties of 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine has a molecular weight of 781.02 g/mol, XLogP of 16.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 171052277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).