22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene

C85H52B2BrN3O6 — CID 157387394

About 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene

22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene (PubChem CID 157387394) has the molecular formula C85H52B2BrN3O6 and a molecular weight of 1312.89 g/mol. Its IUPAC name is 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene.

Molecular Properties

• Compound Name: 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene
• PubChem CID: 157387394
• Molecular Formula: C85H52B2BrN3O6
• Molecular Weight: 1312.89 g/mol
• Exact Mass: 1311.32
• IUPAC Name: 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene
• SMILES: Brc1ccc2c3cc4c5c(c3n(-c3ccccc3)c2c1)Oc1ccccc1B5c1ccccc1O4.c1ccc(-n2c3cc(N4c5ccccc5Oc5ccccc54)ccc3c3cc4c5c(c32)Oc2ccccc2B5c2ccccc2O4)cc1.c1ccc2c(c1)Cc1ccccc1O2
• InChI: InChI=1S/C42H25BN2O3.C30H17BBrNO2.C13H10O/c1-2-12-26(13-3-1)45-34-24-27(44-32-16-6-10-20-37(32)47-38-21-11-7-17-33(38)44)22-23-28(34)29-25-39-40-42(41(29)45)48-36-19-9-5-15-31(36)43(40)30-14-4-8-18-35(30)46-39;32-18-14-15-20-21-17-27-28-30(29(21)33(24(20)16-18)19-8-2-1-3-9-19)35-26-13-7-5-11-23(26)31(28)22-10-4-6-12-25(22)34-27;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-25H;1-17H;1-8H,9H2
• InChIKey: BLPBXFMIBGJLQR-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 68.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.89
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene?

The IUPAC name of 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene (CID 157387394) is 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene.

What is the SMILES notation for 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene?

The canonical SMILES for 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene is Brc1ccc2c3cc4c5c(c3n(-c3ccccc3)c2c1)Oc1ccccc1B5c1ccccc1O4.c1ccc(-n2c3cc(N4c5ccccc5Oc5ccccc54)ccc3c3cc4c5c(c32)Oc2ccccc2B5c2ccccc2O4)cc1.c1ccc2c(c1)Cc1ccccc1O2.

What is the InChIKey of 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene?

The InChIKey is BLPBXFMIBGJLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2O3.C30H17BBrNO2.C13H10O/c1-2-12-26(13-3-1)45-34-24-27(44-32-16-6-10-20-37(32)47-38-21-11-7-17-33(38)44)22-23-28(34)29-25-39-40-42(41(29)45)48-36-19-9-5-15-31(36)43(40)30-14-4-8-18-35(30)46-39;32-18-14-15-20-21-17-27-28-30(29(21)33(24(20)16-18)19-8-2-1-3-9-19)35-26-13-7-5-11-23(26)31(28)22-10-4-6-12-25(22)34-27;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-25H;1-17H;1-8H,9H2.

What are the key properties of 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene?

22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene has a molecular weight of 1312.89 g/mol, XLogP of 18.74, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 22-bromo-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;22-phenoxazin-10-yl-19-phenyl-2,16-dioxa-19-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaene;9H-xanthene is sourced from PubChem (CID 157387394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).