CID 159778061

C80H47BBrN2O4 — CID 159778061

IUPAC—
SMILESBrc1cccc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2ccccc2-4)c1.O[B]Oc1cccc2oc3ccccc3c12.c1cc(-c2cccc3oc4ccccc4c23)cc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2ccccc2-4)c1
InChIInChI=1S/C40H23NO.C28H16BrN.C12H8BO3/c1-2-13-29-28(12-1)30-16-6-9-24-21-22-34-40(37(24)30)39-31(29)17-7-18-33(39)41(34)26-11-5-10-25(23-26)27-15-8-20-36-38(27)32-14-3-4-19-35(32)42-36;29-18-7-4-8-19(16-18)30-24-13-5-12-23-21-10-2-1-9-20(21)22-11-3-6-17-14-15-25(30)28(26(17)22)27(23)24;14-13-16-11-7-3-6-10-12(11)8-4-1-2-5-9(8)15-10/h1-23H;1-16H;1-7,14H
InChIKeyIGWCGVAZGWNCTE-UHFFFAOYSA-N
MW1190.98 g/mol
LogP21.99
Rot. Bonds5

About CID 159778061

CID 159778061 (PubChem CID 159778061) has the molecular formula C80H47BBrN2O4 and a molecular weight of 1190.98 g/mol.

Molecular Properties

Compound NameCID 159778061
PubChem CID159778061
Molecular FormulaC80H47BBrN2O4
Molecular Weight1190.98 g/mol
Exact Mass1189.28
IUPAC Name—
SMILESBrc1cccc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2ccccc2-4)c1.O[B]Oc1cccc2oc3ccccc3c12.c1cc(-c2cccc3oc4ccccc4c23)cc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2ccccc2-4)c1
InChIInChI=1S/C40H23NO.C28H16BrN.C12H8BO3/c1-2-13-29-28(12-1)30-16-6-9-24-21-22-34-40(37(24)30)39-31(29)17-7-18-33(39)41(34)26-11-5-10-25(23-26)27-15-8-20-36-38(27)32-14-3-4-19-35(32)42-36;29-18-7-4-8-19(16-18)30-24-13-5-12-23-21-10-2-1-9-20(21)22-11-3-6-17-14-15-25(30)28(26(17)22)27(23)24;14-13-16-11-7-3-6-10-12(11)8-4-1-2-5-9(8)15-10/h1-23H;1-16H;1-7,14H
InChIKeyIGWCGVAZGWNCTE-UHFFFAOYSA-N
XLogP21.99
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.98
LogP ≤ 521.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

23-(3-dibenzofuran-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(3-dibenzothiophen-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 160876282
11-(3-dibenzofuran-1-ylphenyl)-16-phenyl-11,16-diazanonacyclo[17.10.1.02,17.03,15.04,12.05,10.06,28.023,30.024,29]triaconta-1(30),2(17),3(15),4(12),5,7,9,13,18,20,22,24,26,28-tetradecaene
CID 163553572
17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 165084330
23-dibenzofuran-3-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(3-dibenzofuran-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(4-dibenzothiophen-4-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158412327
27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 159753783
23-[3-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158340631
CID 164799886
CID 164799886
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164845453
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 146321372
N-(3-carbazol-9-ylphenyl)-N-(3-dibenzofuran-1-ylphenyl)naphthalen-2-amine
CID 155398285
N-(4-dibenzofuran-1-ylphenyl)-7-phenyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]benzo[c]carbazol-3-amine
CID 169285156
23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164764696

Frequently Asked Questions

What is the IUPAC name of CID 159778061?
The IUPAC name of CID 159778061 (CID 159778061) is not available.
What is the SMILES notation for CID 159778061?
The canonical SMILES for CID 159778061 is Brc1cccc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2ccccc2-4)c1.O[B]Oc1cccc2oc3ccccc3c12.c1cc(-c2cccc3oc4ccccc4c23)cc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2ccccc2-4)c1.
What is the InChIKey of CID 159778061?
The InChIKey is IGWCGVAZGWNCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NO.C28H16BrN.C12H8BO3/c1-2-13-29-28(12-1)30-16-6-9-24-21-22-34-40(37(24)30)39-31(29)17-7-18-33(39)41(34)26-11-5-10-25(23-26)27-15-8-20-36-38(27)32-14-3-4-19-35(32)42-36;29-18-7-4-8-19(16-18)30-24-13-5-12-23-21-10-2-1-9-20(21)22-11-3-6-17-14-15-25(30)28(26(17)22)27(23)24;14-13-16-11-7-3-6-10-12(11)8-4-1-2-5-9(8)15-10/h1-23H;1-16H;1-7,14H.
What are the key properties of CID 159778061?
CID 159778061 has a molecular weight of 1190.98 g/mol, XLogP of 21.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159778061 is sourced from PubChem (CID 159778061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).