N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine

C49H33NOS — CID 154600454

About N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine

N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine (PubChem CID 154600454) has the molecular formula C49H33NOS and a molecular weight of 683.88 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine
• PubChem CID: 154600454
• Molecular Formula: C49H33NOS
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.23
• IUPAC Name: N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine
• SMILES: CC(C)c1ccc(N(c2cc3sc4ccc5c6ccccc6c6ccccc6c5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C49H33NOS/c1-29(2)30-22-24-31(25-23-30)50(41-20-11-19-40-36-16-9-10-21-43(36)51-49(40)41)42-28-45-47(38-18-8-6-15-35(38)42)48-44(52-45)27-26-39-34-14-4-3-12-32(34)33-13-5-7-17-37(33)46(39)48/h3-29H,1-2H3
• InChIKey: WEYATPBKBRAGEV-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine?

The IUPAC name of N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine (CID 154600454) is N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine.

What is the SMILES notation for N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine?

The canonical SMILES for N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine is CC(C)c1ccc(N(c2cc3sc4ccc5c6ccccc6c6ccccc6c5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine?

The InChIKey is WEYATPBKBRAGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NOS/c1-29(2)30-22-24-31(25-23-30)50(41-20-11-19-40-36-16-9-10-21-43(36)51-49(40)41)42-28-45-47(38-18-8-6-15-35(38)42)48-44(52-45)27-26-39-34-14-4-3-12-32(34)33-13-5-7-17-37(33)46(39)48/h3-29H,1-2H3.

What are the key properties of N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine?

N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine has a molecular weight of 683.88 g/mol, XLogP of 15.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine is sourced from PubChem (CID 154600454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).