4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine

C68H54N2 — CID 130195437

About 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine

4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine (PubChem CID 130195437) has the molecular formula C68H54N2 and a molecular weight of 899.19 g/mol. Its IUPAC name is 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine
• PubChem CID: 130195437
• Molecular Formula: C68H54N2
• Molecular Weight: 899.19 g/mol
• Exact Mass: 898.43
• IUPAC Name: 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine
• SMILES: CC(C)c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)c2cc3c4c(cc(-c5ccc(N(c6ccccc6)c6ccccc6)c6ccccc56)c5ccc1c2c54)CCC3(C)C
• InChI: InChI=1S/C68H54N2/c1-44(2)58-42-60(53-36-38-64(55-32-20-18-30-51(53)55)70(48-25-13-7-14-26-48)49-27-15-8-16-28-49)61-43-62-65-45(39-40-68(62,3)4)41-59(57-34-33-56(58)66(61)67(57)65)52-35-37-63(54-31-19-17-29-50(52)54)69(46-21-9-5-10-22-46)47-23-11-6-12-24-47/h5-38,41-44H,39-40H2,1-4H3
• InChIKey: IVGCKNMBUWGBLU-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.19
LogP ≤ 5	19.51
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 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine?

The IUPAC name of 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine (CID 130195437) is 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine.

What is the SMILES notation for 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine?

The canonical SMILES for 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine is CC(C)c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)c2cc3c4c(cc(-c5ccc(N(c6ccccc6)c6ccccc6)c6ccccc56)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine?

The InChIKey is IVGCKNMBUWGBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N2/c1-44(2)58-42-60(53-36-38-64(55-32-20-18-30-51(53)55)70(48-25-13-7-14-26-48)49-27-15-8-16-28-49)61-43-62-65-45(39-40-68(62,3)4)41-59(57-34-33-56(58)66(61)67(57)65)52-35-37-63(54-31-19-17-29-50(52)54)69(46-21-9-5-10-22-46)47-23-11-6-12-24-47/h5-38,41-44H,39-40H2,1-4H3.

What are the key properties of 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine?

4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine has a molecular weight of 899.19 g/mol, XLogP of 19.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[14,14-dimethyl-9-[4-(N-phenylanilino)naphthalen-1-yl]-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N,N-diphenylnaphthalen-1-amine is sourced from PubChem (CID 130195437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).