2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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

C99H68N6O — CID 164962360

About 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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

2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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 164962360) has the molecular formula C99H68N6O and a molecular weight of 1357.67 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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: 164962360
• Molecular Formula: C99H68N6O
• Molecular Weight: 1357.67 g/mol
• Exact Mass: 1356.55
• IUPAC Name: 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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
• SMILES: CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7c(c8ccccc8c65)-c5ccccc5C7(C)C)c4)n3)cccc21.CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7oc8ccccc8c7c7ccccc7c56)c4)n3)cccc21
• InChI: InChI=1S/C51H37N3.C48H31N3O/c1-50(2)40-22-12-10-19-36(40)44-39(21-14-24-42(44)50)49-53-47(30-15-6-5-7-16-30)52-48(54-49)32-26-27-33-31(29-32)25-28-38-43(33)34-17-8-9-18-35(34)45-37-20-11-13-23-41(37)51(3,4)46(38)45;1-48(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/h5-29H,1-4H3;3-27H,1-2H3
• InChIKey: BZYCRLOUYXYRAZ-UHFFFAOYSA-N
• XLogP: 25.48
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1357.67
LogP ≤ 5	25.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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?

The IUPAC name of 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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 (CID 164962360) is 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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.

What is the SMILES notation for 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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?

The canonical SMILES for 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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 is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7c(c8ccccc8c65)-c5ccccc5C7(C)C)c4)n3)cccc21.CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7oc8ccccc8c7c7ccccc7c56)c4)n3)cccc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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?

The InChIKey is BZYCRLOUYXYRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3.C48H31N3O/c1-50(2)40-22-12-10-19-36(40)44-39(21-14-24-42(44)50)49-53-47(30-15-6-5-7-16-30)52-48(54-49)32-26-27-33-31(29-32)25-28-38-43(33)34-17-8-9-18-35(34)45-37-20-11-13-23-41(37)51(3,4)46(38)45;1-48(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/h5-29H,1-4H3;3-27H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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?

2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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 1357.67 g/mol, XLogP of 25.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-4-yl)-4-(3,3-dimethyl-21-hexacyclo[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-dodecaenyl)-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 is sourced from PubChem (CID 164962360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).