2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C72H52BBrN8O2 — CID 158085456

About 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 158085456) has the molecular formula C72H52BBrN8O2 and a molecular weight of 1151.98 g/mol. Its IUPAC name is 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 158085456
• Molecular Formula: C72H52BBrN8O2
• Molecular Weight: 1151.98 g/mol
• Exact Mass: 1150.35
• IUPAC Name: 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: Brc1ccc(-c2ccc3ccccc3c2)cc1.CC1(C)OB(c2ccc3c(c2)c2nccnc2n2c4ccccc4nc32)OC1(C)C.c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4nccnc4n4c6ccccc6nc54)cc3)ccc2c1
• InChI: InChI=1S/C33H20N4.C23H21BN4O2.C16H11Br/c1-2-6-24-19-25(14-13-21(24)5-1)22-9-11-23(12-10-22)26-15-16-27-28(20-26)31-33(35-18-17-34-31)37-30-8-4-3-7-29(30)36-32(27)37;1-22(2)23(3,4)30-24(29-22)14-9-10-15-16(13-14)19-21(26-12-11-25-19)28-18-8-6-5-7-17(18)27-20(15)28;17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-20H;5-13H,1-4H3;1-11H
• InChIKey: FNLNNRYOSDEIMF-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 104.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.98
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 158085456) is 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is Brc1ccc(-c2ccc3ccccc3c2)cc1.CC1(C)OB(c2ccc3c(c2)c2nccnc2n2c4ccccc4nc32)OC1(C)C.c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4nccnc4n4c6ccccc6nc54)cc3)ccc2c1.

What is the InChIKey of 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is FNLNNRYOSDEIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4.C23H21BN4O2.C16H11Br/c1-2-6-24-19-25(14-13-21(24)5-1)22-9-11-23(12-10-22)26-15-16-27-28(20-26)31-33(35-18-17-34-31)37-30-8-4-3-7-29(30)36-32(27)37;1-22(2)23(3,4)30-24(29-22)14-9-10-15-16(13-14)19-21(26-12-11-25-19)28-18-8-6-5-7-17(18)27-20(15)28;17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-20H;5-13H,1-4H3;1-11H.

What are the key properties of 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 1151.98 g/mol, XLogP of 17.22, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)naphthalene;5-(4-naphthalen-2-ylphenyl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 158085456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).