2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine

C48H31N3O — CID 164721831

About 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine

2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine (PubChem CID 164721831) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 164721831
• Molecular Formula: C48H31N3O
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.25
• IUPAC Name: 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7oc8ccccc8c7c7ccccc7c56)c4)n3)cccc21
• InChI: InChI=1S/C48H31N3O/c1-48(2)38-20-10-8-17-34(38)42-37(19-12-21-39(42)48)47-50-45(28-13-4-3-5-14-28)49-46(51-47)30-24-25-31-29(27-30)23-26-36-41(31)32-15-6-7-16-33(32)43-35-18-9-11-22-40(35)52-44(36)43/h3-27H,1-2H3
• InChIKey: NOQQUMVPCCNKCM-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine (CID 164721831) is 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7oc8ccccc8c7c7ccccc7c56)c4)n3)cccc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is NOQQUMVPCCNKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-48(2)38-20-10-8-17-34(38)42-37(19-12-21-39(42)48)47-50-45(28-13-4-3-5-14-28)49-46(51-47)30-24-25-31-29(27-30)23-26-36-41(31)32-15-6-7-16-33(32)43-35-18-9-11-22-40(35)52-44(36)43/h3-27H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine?

2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 665.80 g/mol, XLogP of 12.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-4-yl)-4-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164721831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).