8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine

C132H100B3N5O4S — CID 157052632

About 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine

8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine (PubChem CID 157052632) has the molecular formula C132H100B3N5O4S and a molecular weight of 1884.79 g/mol. Its IUPAC name is 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine.

Molecular Properties

• Compound Name: 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine
• PubChem CID: 157052632
• Molecular Formula: C132H100B3N5O4S
• Molecular Weight: 1884.79 g/mol
• Exact Mass: 1883.78
• IUPAC Name: 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine
• SMILES: CC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2B3c2ccccc2)c2c1ccc1c2Sc2ccccc2O1.CC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2B3c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c21.CC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)N(c1ccc2c(c1)Oc1ccccc1B2c1ccccc1)c1ccccc1C3(C)C
• InChI: InChI=1S/C48H39BN2O.C45H33BN2O.C39H28BNO2S/c1-47(2)35-21-11-14-24-41(35)50(33-19-9-6-10-20-33)43-30-38-44(31-37(43)47)51(42-25-15-12-22-36(42)48(38,3)4)34-27-28-40-46(29-34)52-45-26-16-13-23-39(45)49(40)32-17-7-5-8-18-32;1-45(2)35-20-10-13-23-39(35)47(32-25-27-37-42(29-32)49-41-24-14-11-21-36(41)46(37)30-15-5-3-6-16-30)40-28-26-34-33-19-9-12-22-38(33)48(44(34)43(40)45)31-17-7-4-8-18-31;1-39(2)27-14-6-8-16-31(27)41(37-28(39)21-23-34-38(37)44-36-19-11-10-18-33(36)43-34)26-20-22-30-35(24-26)42-32-17-9-7-15-29(32)40(30)25-12-4-3-5-13-25/h5-31H,1-4H3;3-29H,1-2H3;3-24H,1-2H3
• InChIKey: AAJSPVWCHTYXMR-UHFFFAOYSA-N
• XLogP: 28.72
• TPSA: 54.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1884.79
LogP ≤ 5	28.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine?

The IUPAC name of 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine (CID 157052632) is 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine.

What is the SMILES notation for 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine?

The canonical SMILES for 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine is CC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2B3c2ccccc2)c2c1ccc1c2Sc2ccccc2O1.CC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2B3c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c21.CC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)N(c1ccc2c(c1)Oc1ccccc1B2c1ccccc1)c1ccccc1C3(C)C.

What is the InChIKey of 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine?

The InChIKey is AAJSPVWCHTYXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2O.C45H33BN2O.C39H28BNO2S/c1-47(2)35-21-11-14-24-41(35)50(33-19-9-6-10-20-33)43-30-38-44(31-37(43)47)51(42-25-15-12-22-36(42)48(38,3)4)34-27-28-40-46(29-34)52-45-26-16-13-23-39(45)49(40)32-17-7-5-8-18-32;1-45(2)35-20-10-13-23-39(35)47(32-25-27-37-42(29-32)49-41-24-14-11-21-36(41)46(37)30-15-5-3-6-16-30)40-28-26-34-33-19-9-12-22-38(33)48(44(34)43(40)45)31-17-7-4-8-18-31;1-39(2)27-14-6-8-16-31(27)41(37-28(39)21-23-34-38(37)44-36-19-11-10-18-33(36)43-34)26-20-22-30-35(24-26)42-32-17-9-7-15-29(32)40(30)25-12-4-3-5-13-25/h5-31H,1-4H3;3-29H,1-2H3;3-24H,1-2H3.

What are the key properties of 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine?

8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine has a molecular weight of 1884.79 g/mol, XLogP of 28.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine is sourced from PubChem (CID 157052632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).