17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene

About 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene

17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene (PubChem CID 170519986) has the molecular formula C43H31BN2OS and a molecular weight of 634.61 g/mol. Its IUPAC name is 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene.

Molecular Properties

Compound Name	17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene
PubChem CID	170519986
Molecular Formula	C43H31BN2OS
Molecular Weight	634.61 g/mol
Exact Mass	634.23
IUPAC Name	17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene
SMILES	Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c(ccc4c1CCCC4)B3c1sc3ccccc3c1N2c1ccccc1
InChI	InChI=1S/C43H31BN2OS/c1-26-24-35-39-36(25-26)46(34-19-11-18-31-30-16-7-9-20-37(30)47-42(31)34)40-29-15-6-5-12-27(29)22-23-33(40)44(39)43-41(32-17-8-10-21-38(32)48-43)45(35)28-13-3-2-4-14-28/h2-4,7-11,13-14,16-25H,5-6,12,15H2,1H3
InChIKey	OVFHGNQKXLSZQP-UHFFFAOYSA-N
XLogP	10.07
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	10.07
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 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene?

The IUPAC name of 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene (CID 170519986) is 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene.

What is the SMILES notation for 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene?

The canonical SMILES for 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c(ccc4c1CCCC4)B3c1sc3ccccc3c1N2c1ccccc1.

What is the InChIKey of 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene?

The InChIKey is OVFHGNQKXLSZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31BN2OS/c1-26-24-35-39-36(25-26)46(34-19-11-18-31-30-16-7-9-20-37(30)47-42(31)34)40-29-15-6-5-12-27(29)22-23-33(40)44(39)43-41(32-17-8-10-21-38(32)48-43)45(35)28-13-3-2-4-14-28/h2-4,7-11,13-14,16-25H,5-6,12,15H2,1H3.

What are the key properties of 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene?

17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene has a molecular weight of 634.61 g/mol, XLogP of 10.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene is sourced from PubChem (CID 170519986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).