19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene

C96H66BBrN6O2 — CID 157072789

About 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene

19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 157072789) has the molecular formula C96H66BBrN6O2 and a molecular weight of 1426.34 g/mol. Its IUPAC name is 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 157072789
• Molecular Formula: C96H66BBrN6O2
• Molecular Weight: 1426.34 g/mol
• Exact Mass: 1424.45
• IUPAC Name: 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: Brc1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1.CC1(C)OB(c2cc3c4ccccc4n4c5ccccc5nc4c3c3ccccc23)OC1(C)C.c1ccc2c(c1)ccc1c2c2ccccc2n1-c1ccc(-c2cc3c4ccccc4n4c5ccccc5nc4c3c3ccccc23)cc1
• InChI: InChI=1S/C45H27N3.C29H25BN2O2.C22H14BrN/c1-2-12-31-28(11-1)23-26-42-43(31)35-16-6-9-19-40(35)47(42)30-24-21-29(22-25-30)36-27-37-33-14-5-8-18-39(33)48-41-20-10-7-17-38(41)46-45(48)44(37)34-15-4-3-13-32(34)36;1-28(2)29(3,4)34-30(33-28)22-17-21-19-12-7-9-15-24(19)32-25-16-10-8-14-23(25)31-27(32)26(21)20-13-6-5-11-18(20)22;23-16-10-12-17(13-11-16)24-20-8-4-3-7-19(20)22-18-6-2-1-5-15(18)9-14-21(22)24/h1-27H;5-17H,1-4H3;1-14H
• InChIKey: ACPYQFRSLXLXHI-UHFFFAOYSA-N
• XLogP: 24.81
• TPSA: 62.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1426.34
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene (CID 157072789) is 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene is Brc1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1.CC1(C)OB(c2cc3c4ccccc4n4c5ccccc5nc4c3c3ccccc23)OC1(C)C.c1ccc2c(c1)ccc1c2c2ccccc2n1-c1ccc(-c2cc3c4ccccc4n4c5ccccc5nc4c3c3ccccc23)cc1.

What is the InChIKey of 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is ACPYQFRSLXLXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3.C29H25BN2O2.C22H14BrN/c1-2-12-31-28(11-1)23-26-42-43(31)35-16-6-9-19-40(35)47(42)30-24-21-29(22-25-30)36-27-37-33-14-5-8-18-39(33)48-41-20-10-7-17-38(41)46-45(48)44(37)34-15-4-3-13-32(34)36;1-28(2)29(3,4)34-30(33-28)22-17-21-19-12-7-9-15-24(19)32-25-16-10-8-14-23(25)31-27(32)26(21)20-13-6-5-11-18(20)22;23-16-10-12-17(13-11-16)24-20-8-4-3-7-19(20)22-18-6-2-1-5-15(18)9-14-21(22)24/h1-27H;5-17H,1-4H3;1-14H.

What are the key properties of 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene?

19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 1426.34 g/mol, XLogP of 24.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(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),2,4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 157072789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).