3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole

C55H42N4 — CID 134250053

About 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole

3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole (PubChem CID 134250053) has the molecular formula C55H42N4 and a molecular weight of 758.97 g/mol. Its IUPAC name is 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole
• PubChem CID: 134250053
• Molecular Formula: C55H42N4
• Molecular Weight: 758.97 g/mol
• Exact Mass: 758.34
• IUPAC Name: 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole
• SMILES: CC1(C)C2C=CC=CC2N(c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccc(-c4c5ccccc5cc5ccccc45)nc3)cc2)C2C=CC=CC21
• InChI: InChI=1S/C55H42N4/c1-55(2)46-23-11-13-25-49(46)58(50-26-14-12-24-47(50)55)38-29-27-35(28-30-38)54-57-52-44-21-9-7-19-42(44)43-20-8-10-22-45(43)53(52)59(54)39-31-32-48(56-34-39)51-40-17-5-3-15-36(40)33-37-16-4-6-18-41(37)51/h3-34,46-47,49-50H,1-2H3
• InChIKey: IRUHDMPYVGOBDU-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.97
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole?

The IUPAC name of 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole (CID 134250053) is 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole.

What is the SMILES notation for 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole?

The canonical SMILES for 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole is CC1(C)C2C=CC=CC2N(c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccc(-c4c5ccccc5cc5ccccc45)nc3)cc2)C2C=CC=CC21.

What is the InChIKey of 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole?

The InChIKey is IRUHDMPYVGOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N4/c1-55(2)46-23-11-13-25-49(46)58(50-26-14-12-24-47(50)55)38-29-27-35(28-30-38)54-57-52-44-21-9-7-19-42(44)43-20-8-10-22-45(43)53(52)59(54)39-31-32-48(56-34-39)51-40-17-5-3-15-36(40)33-37-16-4-6-18-41(37)51/h3-34,46-47,49-50H,1-2H3.

What are the key properties of 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole?

3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole has a molecular weight of 758.97 g/mol, XLogP of 13.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-anthracen-9-yl-3-pyridinyl)-2-[4-(9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-10-yl)phenyl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 134250053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).