[2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol

C45H44N2O5 — CID 102259865

About [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol

[2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol (PubChem CID 102259865) has the molecular formula C45H44N2O5 and a molecular weight of 692.86 g/mol. Its IUPAC name is [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol.

Molecular Properties

• Compound Name: [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol
• PubChem CID: 102259865
• Molecular Formula: C45H44N2O5
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.33
• IUPAC Name: [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol
• SMILES: COc1ccc(C(O)(c2ccc(OC)cc2)c2cc3ccc(OC)cc3c3c2C=CC(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)O3)cc1
• InChI: InChI=1S/C45H44N2O5/c1-46(2)35-17-9-31(10-18-35)44(32-11-19-36(20-12-32)47(3)4)27-26-40-42(28-30-8-21-39(51-7)29-41(30)43(40)52-44)45(48,33-13-22-37(49-5)23-14-33)34-15-24-38(50-6)25-16-34/h8-29,48H,1-7H3
• InChIKey: JCCFFQPVZHROAL-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol?

The IUPAC name of [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol (CID 102259865) is [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol.

What is the SMILES notation for [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol?

The canonical SMILES for [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol is COc1ccc(C(O)(c2ccc(OC)cc2)c2cc3ccc(OC)cc3c3c2C=CC(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)O3)cc1.

What is the InChIKey of [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol?

The InChIKey is JCCFFQPVZHROAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O5/c1-46(2)35-17-9-31(10-18-35)44(32-11-19-36(20-12-32)47(3)4)27-26-40-42(28-30-8-21-39(51-7)29-41(30)43(40)52-44)45(48,33-13-22-37(49-5)23-14-33)34-15-24-38(50-6)25-16-34/h8-29,48H,1-7H3.

What are the key properties of [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol?

[2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol has a molecular weight of 692.86 g/mol, XLogP of 8.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol is sourced from PubChem (CID 102259865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).