3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C96H64BBrN4O2 — CID 159621282

About 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 159621282) has the molecular formula C96H64BBrN4O2 and a molecular weight of 1396.31 g/mol. Its IUPAC name is 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 159621282
• Molecular Formula: C96H64BBrN4O2
• Molecular Weight: 1396.31 g/mol
• Exact Mass: 1394.43
• IUPAC Name: 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• SMILES: Brc1cccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1.CC1(C)OB(c2ccc3c4c5ccccc5ccc4c4nc5ccccc5n4c3c2)OC1(C)C.c1cc(-c2ccc3c4c5ccccc5ccc4c4nc5ccccc5n4c3c2)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1
• InChI: InChI=1S/C45H26N2.C29H25BN2O2.C22H13Br/c1-2-12-32-27(9-1)19-22-39-43(32)38-21-20-29(26-42(38)47-41-18-6-5-17-40(41)46-45(39)47)28-10-7-11-30(25-28)31-23-24-37-34-14-4-3-13-33(34)36-16-8-15-35(31)44(36)37;1-28(2)29(3,4)34-30(33-28)19-14-16-21-25(17-19)32-24-12-8-7-11-23(24)31-27(32)22-15-13-18-9-5-6-10-20(18)26(21)22;23-15-6-3-5-14(13-15)16-11-12-21-18-8-2-1-7-17(18)20-10-4-9-19(16)22(20)21/h1-26H;5-17H,1-4H3;1-13H
• InChIKey: MNXNFXZWIDBDMN-UHFFFAOYSA-N
• XLogP: 25.24
• TPSA: 53.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1396.31
LogP ≤ 5	25.24
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 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 159621282) is 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

What is the SMILES notation for 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is Brc1cccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1.CC1(C)OB(c2ccc3c4c5ccccc5ccc4c4nc5ccccc5n4c3c2)OC1(C)C.c1cc(-c2ccc3c4c5ccccc5ccc4c4nc5ccccc5n4c3c2)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1.

What is the InChIKey of 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The InChIKey is MNXNFXZWIDBDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2.C29H25BN2O2.C22H13Br/c1-2-12-32-27(9-1)19-22-39-43(32)38-21-20-29(26-42(38)47-41-18-6-5-17-40(41)46-45(39)47)28-10-7-11-30(25-28)31-23-24-37-34-14-4-3-13-33(34)36-16-8-15-35(31)44(36)37;1-28(2)29(3,4)34-30(33-28)19-14-16-21-25(17-19)32-24-12-8-7-11-23(24)31-27(32)22-15-13-18-9-5-6-10-20(18)26(21)22;23-15-6-3-5-14(13-15)16-11-12-21-18-8-2-1-7-17(18)20-10-4-9-19(16)22(20)21/h1-26H;5-17H,1-4H3;1-13H.

What are the key properties of 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 1396.31 g/mol, XLogP of 25.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 159621282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).