28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

About 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 155631807) has the molecular formula C47H30BN3S and a molecular weight of 682.68 g/mol. Its IUPAC name is 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name	28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID	155631807
Molecular Formula	C47H30BN3S
Molecular Weight	682.68 g/mol
Exact Mass	682.24
IUPAC Name	28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILES	[2H]C([2H])([2H])c1cc2ccccc2c2c1-c1c(c3sc4ccccc4c3c3ccccc13)N(c1nc(-c3ccccc3)c3ccccc3n1)B2c1ccccc1
InChI	InChI=1S/C47H30BN3S/c1-29-28-31-18-8-9-21-33(31)43-40(29)42-35-23-11-10-22-34(35)41-37-25-13-15-27-39(37)52-46(41)45(42)51(48(43)32-19-6-3-7-20-32)47-49-38-26-14-12-24-36(38)44(50-47)30-16-4-2-5-17-30/h2-28H,1H3/i1D3
InChIKey	MHKBHYWENXURII-FIBGUPNXSA-N
XLogP	11.20
TPSA	29.02 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 155631807) is 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is [2H]C([2H])([2H])c1cc2ccccc2c2c1-c1c(c3sc4ccccc4c3c3ccccc13)N(c1nc(-c3ccccc3)c3ccccc3n1)B2c1ccccc1.

What is the InChIKey of 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is MHKBHYWENXURII-FIBGUPNXSA-N. The full InChI is InChI=1S/C47H30BN3S/c1-29-28-31-18-8-9-21-33(31)43-40(29)42-35-23-11-10-22-34(35)41-37-25-13-15-27-39(37)52-46(41)45(42)51(48(43)32-19-6-3-7-20-32)47-49-38-26-14-12-24-36(38)44(50-47)30-16-4-2-5-17-30/h2-28H,1H3/i1D3.

What are the key properties of 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 682.68 g/mol, XLogP of 11.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 155631807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).