N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine

C48H35NO — CID 166032684

About N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine

N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine (PubChem CID 166032684) has the molecular formula C48H35NO and a molecular weight of 641.81 g/mol. Its IUPAC name is N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
• PubChem CID: 166032684
• Molecular Formula: C48H35NO
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
• SMILES: CC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)-c2cc3cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc3cc2-4)cc1
• InChI: InChI=1S/C48H35NO/c1-48(2,3)36-21-18-30(19-22-36)31-16-17-32-26-41-42-27-33-20-23-38(25-35(33)29-44(42)43(41)28-34(32)24-31)49(37-10-5-4-6-11-37)45-14-9-13-40-39-12-7-8-15-46(39)50-47(40)45/h4-29H,1-3H3
• InChIKey: VEGSBFBVXNVGDG-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine?

The IUPAC name of N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine (CID 166032684) is N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine.

What is the SMILES notation for N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine?

The canonical SMILES for N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine is CC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)-c2cc3cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc3cc2-4)cc1.

What is the InChIKey of N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine?

The InChIKey is VEGSBFBVXNVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35NO/c1-48(2,3)36-21-18-30(19-22-36)31-16-17-32-26-41-42-27-33-20-23-38(25-35(33)29-44(42)43(41)28-34(32)24-31)49(37-10-5-4-6-11-37)45-14-9-13-40-39-12-7-8-15-46(39)50-47(40)45/h4-29H,1-3H3.

What are the key properties of N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine?

N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine has a molecular weight of 641.81 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine is sourced from PubChem (CID 166032684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).