6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine

C58H46N2O — CID 166031698

About 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine

6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine (PubChem CID 166031698) has the molecular formula C58H46N2O and a molecular weight of 787.02 g/mol. Its IUPAC name is 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine
• PubChem CID: 166031698
• Molecular Formula: C58H46N2O
• Molecular Weight: 787.02 g/mol
• Exact Mass: 786.36
• IUPAC Name: 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine
• SMILES: CC(C)(C)c1cccc(N(c2ccc3cc4c(cc3c2)-c2cc3ccc(-n5c6ccccc6c6ccccc65)cc3cc2-4)c2cccc3c2oc2c(C(C)(C)C)cccc23)c1
• InChI: InChI=1S/C58H46N2O/c1-57(2,3)39-14-11-15-40(34-39)59(54-23-13-19-46-45-18-12-20-51(58(4,5)6)55(45)61-56(46)54)41-26-24-35-30-47-49(32-37(35)28-41)48-31-36-25-27-42(29-38(36)33-50(47)48)60-52-21-9-7-16-43(52)44-17-8-10-22-53(44)60/h7-34H,1-6H3
• InChIKey: QFCCEVXUSBVFAU-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.02
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine?

The IUPAC name of 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine (CID 166031698) is 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine.

What is the SMILES notation for 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine?

The canonical SMILES for 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine is CC(C)(C)c1cccc(N(c2ccc3cc4c(cc3c2)-c2cc3ccc(-n5c6ccccc6c6ccccc65)cc3cc2-4)c2cccc3c2oc2c(C(C)(C)C)cccc23)c1.

What is the InChIKey of 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine?

The InChIKey is QFCCEVXUSBVFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2O/c1-57(2,3)39-14-11-15-40(34-39)59(54-23-13-19-46-45-18-12-20-51(58(4,5)6)55(45)61-56(46)54)41-26-24-35-30-47-49(32-37(35)28-41)48-31-36-25-27-42(29-38(36)33-50(47)48)60-52-21-9-7-16-43(52)44-17-8-10-22-53(44)60/h7-34H,1-6H3.

What are the key properties of 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine?

6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine has a molecular weight of 787.02 g/mol, XLogP of 16.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-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)dibenzofuran-4-amine is sourced from PubChem (CID 166031698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).