2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C102H76BBrN4O2 — CID 158747846

About 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 158747846) has the molecular formula C102H76BBrN4O2 and a molecular weight of 1480.47 g/mol. Its IUPAC name is 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 158747846
• Molecular Formula: C102H76BBrN4O2
• Molecular Weight: 1480.47 g/mol
• Exact Mass: 1478.52
• IUPAC Name: 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• SMILES: CC1(C)OB(c2ccc3c4ccc5ccccc5c4c4nc5ccccc5n4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc6c7ccc8ccccc8c7c7nc8ccccc8n7c6c5)ccc4c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(Br)ccc4c3)cc21
• InChI: InChI=1S/C48H32N2.C29H25BN2O2.C25H19Br/c1-48(2)41-12-6-5-11-37(41)38-22-20-34(27-42(38)48)32-17-15-31-26-33(18-16-30(31)25-32)35-21-23-39-40-24-19-29-9-3-4-10-36(29)46(40)47-49-43-13-7-8-14-44(43)50(47)45(39)28-35;1-28(2)29(3,4)34-30(33-28)19-14-16-21-22-15-13-18-9-5-6-10-20(18)26(22)27-31-23-11-7-8-12-24(23)32(27)25(21)17-19;1-25(2)23-6-4-3-5-21(23)22-12-10-19(15-24(22)25)16-7-8-18-14-20(26)11-9-17(18)13-16/h3-28H,1-2H3;5-17H,1-4H3;3-15H,1-2H3
• InChIKey: INCGWSKDPWSXRB-UHFFFAOYSA-N
• XLogP: 26.56
• TPSA: 53.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1480.47
LogP ≤ 5	26.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 158747846) is 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

What is the SMILES notation for 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is CC1(C)OB(c2ccc3c4ccc5ccccc5c4c4nc5ccccc5n4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc6c7ccc8ccccc8c7c7nc8ccccc8n7c6c5)ccc4c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(Br)ccc4c3)cc21.

What is the InChIKey of 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The InChIKey is INCGWSKDPWSXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2.C29H25BN2O2.C25H19Br/c1-48(2)41-12-6-5-11-37(41)38-22-20-34(27-42(38)48)32-17-15-31-26-33(18-16-30(31)25-32)35-21-23-39-40-24-19-29-9-3-4-10-36(29)46(40)47-49-43-13-7-8-14-44(43)50(47)45(39)28-35;1-28(2)29(3,4)34-30(33-28)19-14-16-21-22-15-13-18-9-5-6-10-20(18)26(22)27-31-23-11-7-8-12-24(23)32(27)25(21)17-19;1-25(2)23-6-4-3-5-21(23)22-12-10-19(15-24(22)25)16-7-8-18-14-20(26)11-9-17(18)13-16/h3-28H,1-2H3;5-17H,1-4H3;3-15H,1-2H3.

What are the key properties of 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 1480.47 g/mol, XLogP of 26.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromonaphthalen-2-yl)-9,9-dimethylfluorene;13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 158747846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).