benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C192H138B2Br5N7O5 — CID 159121302

About benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 159121302) has the molecular formula C192H138B2Br5N7O5 and a molecular weight of 3044.40 g/mol. Its IUPAC name is benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
• PubChem CID: 159121302
• Molecular Formula: C192H138B2Br5N7O5
• Molecular Weight: 3044.40 g/mol
• Exact Mass: 3037.69
• IUPAC Name: benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
• SMILES: Brc1cc2c(-c3ccccc3)nc3ccc4ccccc4c3c2c2ccccc12.CC1(C)OB(c2cc3c(-c4ccccc4)nc4ccc5ccccc5c4c3c3ccccc23)OC1(C)C.CC1(C)OB(c2ccc(Br)c3ccccc23)OC1(C)C.Nc1ccc2ccccc2c1-c1ccc(Br)c2ccccc12.Nc1ccc2ccccc2c1Br.O=Cc1ccccc1.[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)ccc1-2.[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(Br)ccc1-2
• InChI: InChI=1S/C53H32N2.C33H28BNO2.C27H16BrN.C26H16BrN.C20H14BrN.C16H18BBrO2.C10H8BrN.C7H6O/c1-54-39-27-29-43-42-28-25-36(31-47(42)53(48(43)32-39,37-18-7-3-8-19-37)38-20-9-4-10-21-38)45-33-46-50(44-24-14-13-23-41(44)45)51-40-22-12-11-15-34(40)26-30-49(51)55-52(46)35-16-5-2-6-17-35;1-32(2)33(3,4)37-34(36-32)27-20-26-29(25-17-11-10-16-24(25)27)30-23-15-9-8-12-21(23)18-19-28(30)35-31(26)22-13-6-5-7-14-22;28-23-16-22-25(21-13-7-6-12-20(21)23)26-19-11-5-4-8-17(19)14-15-24(26)29-27(22)18-9-2-1-3-10-18;1-28-21-13-15-23-22-14-12-20(27)16-24(22)26(25(23)17-21,18-8-4-2-5-9-18)19-10-6-3-7-11-19;21-18-11-10-17(15-7-3-4-8-16(15)18)20-14-6-2-1-5-13(14)9-12-19(20)22;1-15(2)16(3,4)20-17(19-15)13-9-10-14(18)12-8-6-5-7-11(12)13;11-10-8-4-2-1-3-7(8)5-6-9(10)12;8-6-7-4-2-1-3-5-7/h2-33H;5-20H,1-4H3;1-16H;2-17H;1-12H,22H2;5-10H,1-4H3;1-6H,12H2;1-6H
• InChIKey: KFSMNEJMXPKQRF-UHFFFAOYSA-N
• XLogP: 51.68
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3044.40
LogP ≤ 5	51.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?

The IUPAC name of benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 159121302) is benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

What is the SMILES notation for benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?

The canonical SMILES for benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is Brc1cc2c(-c3ccccc3)nc3ccc4ccccc4c3c2c2ccccc12.CC1(C)OB(c2cc3c(-c4ccccc4)nc4ccc5ccccc5c4c3c3ccccc23)OC1(C)C.CC1(C)OB(c2ccc(Br)c3ccccc23)OC1(C)C.Nc1ccc2ccccc2c1-c1ccc(Br)c2ccccc12.Nc1ccc2ccccc2c1Br.O=Cc1ccccc1.[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)ccc1-2.[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(Br)ccc1-2.

What is the InChIKey of benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?

The InChIKey is KFSMNEJMXPKQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2.C33H28BNO2.C27H16BrN.C26H16BrN.C20H14BrN.C16H18BBrO2.C10H8BrN.C7H6O/c1-54-39-27-29-43-42-28-25-36(31-47(42)53(48(43)32-39,37-18-7-3-8-19-37)38-20-9-4-10-21-38)45-33-46-50(44-24-14-13-23-41(44)45)51-40-22-12-11-15-34(40)26-30-49(51)55-52(46)35-16-5-2-6-17-35;1-32(2)33(3,4)37-34(36-32)27-20-26-29(25-17-11-10-16-24(25)27)30-23-15-9-8-12-21(23)18-19-28(30)35-31(26)22-13-6-5-7-14-22;28-23-16-22-25(21-13-7-6-12-20(21)23)26-19-11-5-4-8-17(19)14-15-24(26)29-27(22)18-9-2-1-3-10-18;1-28-21-13-15-23-22-14-12-20(27)16-24(22)26(25(23)17-21,18-8-4-2-5-9-18)19-10-6-3-7-11-19;21-18-11-10-17(15-7-3-4-8-16(15)18)20-14-6-2-1-5-13(14)9-12-19(20)22;1-15(2)16(3,4)20-17(19-15)13-9-10-14(18)12-8-6-5-7-11(12)13;11-10-8-4-2-1-3-7(8)5-6-9(10)12;8-6-7-4-2-1-3-5-7/h2-33H;5-20H,1-4H3;1-16H;2-17H;1-12H,22H2;5-10H,1-4H3;1-6H,12H2;1-6H.

What are the key properties of benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?

benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 3044.40 g/mol, XLogP of 51.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzaldehyde;2-bromo-7-isocyano-9,9-diphenylfluorene;1-bromonaphthalen-2-amine;1-(4-bromonaphthalen-1-yl)naphthalen-2-amine;2-(4-bromonaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;16-(7-isocyano-9,9-diphenylfluoren-2-yl)-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 159121302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).