CID 161494489

C85H52B2BrN2O8 — CID 161494489

IUPAC—
SMILESBrc1cccc2c1oc1cc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3cc12.C.OB(O)c1cccc2c1oc1ccccc12.[B].c1ccc2c(c1)oc1c(-c3cccc4c3oc3cc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc34)cccc12
InChIInChI=1S/C42H23NO3.C30H16BrNO2.C12H9BO3.CH4.B/c1-4-16-35-25(9-1)26-10-2-5-17-36(26)43(35)24-19-20-38-32(21-24)34-22-33-31-15-8-14-30(42(31)46-40(33)23-39(34)44-38)29-13-7-12-28-27-11-3-6-18-37(27)45-41(28)29;31-24-9-5-8-20-22-15-23-21-14-17(12-13-27(21)33-28(23)16-29(22)34-30(20)24)32-25-10-3-1-6-18(25)19-7-2-4-11-26(19)32;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;;/h1-23H;1-16H;1-7,14-15H;1H4;
InChIKeyLELSUMNGVKEVRH-UHFFFAOYSA-N
MW1330.88 g/mol
LogP23.01
Rot. Bonds4

About CID 161494489

CID 161494489 (PubChem CID 161494489) has the molecular formula C85H52B2BrN2O8 and a molecular weight of 1330.88 g/mol.

Molecular Properties

Compound NameCID 161494489
PubChem CID161494489
Molecular FormulaC85H52B2BrN2O8
Molecular Weight1330.88 g/mol
Exact Mass1329.31
IUPAC Name—
SMILESBrc1cccc2c1oc1cc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3cc12.C.OB(O)c1cccc2c1oc1ccccc12.[B].c1ccc2c(c1)oc1c(-c3cccc4c3oc3cc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc34)cccc12
InChIInChI=1S/C42H23NO3.C30H16BrNO2.C12H9BO3.CH4.B/c1-4-16-35-25(9-1)26-10-2-5-17-36(26)43(35)24-19-20-38-32(21-24)34-22-33-31-15-8-14-30(42(31)46-40(33)23-39(34)44-38)29-13-7-12-28-27-11-3-6-18-37(27)45-41(28)29;31-24-9-5-8-20-22-15-23-21-14-17(12-13-27(21)33-28(23)16-29(22)34-30(20)24)32-25-10-3-1-6-18(25)19-7-2-4-11-26(19)32;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;;/h1-23H;1-16H;1-7,14-15H;1H4;
InChIKeyLELSUMNGVKEVRH-UHFFFAOYSA-N
XLogP23.01
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.88
LogP ≤ 523.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-(6-dibenzofuran-3-yldibenzofuran-2-yl)carbazole
CID 146558798
9-(6-dibenzofuran-4-yldibenzofuran-2-yl)-3-phenylcarbazole
CID 146532981
7-(6-dibenzothiophen-1-yldibenzofuran-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 146532996
7-(6-dibenzothiophen-4-yldibenzofuran-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 146532880
3-carbazol-9-yl-9-(9-dibenzofuran-2-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(9-dibenzofuran-4-ylcarbazol-3-yl)carbazole
CID 161172742
9-(6-dibenzofuran-1-yldibenzofuran-3-yl)carbazole
CID 170688633
3-dibenzofuran-4-yl-9-[4-[8-(3-dibenzofuran-4-ylcarbazol-9-yl)dibenzofuran-2-yl]phenyl]carbazole
CID 121449462
9-(6-carbazol-9-yldibenzofuran-1-yl)carbazole;9-(7-carbazol-9-yldibenzofuran-2-yl)carbazole;9-(8-carbazol-9-yldibenzofuran-1-yl)carbazole;9-[2-(8-carbazol-9-yldibenzofuran-4-yl)phenyl]carbazole
CID 159764612
3-[3-(2-bromophenyl)phenyl]-9-dibenzofuran-2-ylcarbazole
CID 118462672
[6-(4-carbazol-9-ylphenyl)dibenzofuran-4-yl]boronic acid
CID 90125806
9-[3-(8-carbazol-9-yldibenzofuran-4-yl)phenyl]-3-dibenzofuran-4-ylcarbazole
CID 58099745
3-dibenzofuran-2-yl-9-(4-dibenzofuran-4-ylphenyl)carbazole
CID 121449395

Frequently Asked Questions

What is the IUPAC name of CID 161494489?
The IUPAC name of CID 161494489 (CID 161494489) is not available.
What is the SMILES notation for CID 161494489?
The canonical SMILES for CID 161494489 is Brc1cccc2c1oc1cc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3cc12.C.OB(O)c1cccc2c1oc1ccccc12.[B].c1ccc2c(c1)oc1c(-c3cccc4c3oc3cc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc34)cccc12.
What is the InChIKey of CID 161494489?
The InChIKey is LELSUMNGVKEVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NO3.C30H16BrNO2.C12H9BO3.CH4.B/c1-4-16-35-25(9-1)26-10-2-5-17-36(26)43(35)24-19-20-38-32(21-24)34-22-33-31-15-8-14-30(42(31)46-40(33)23-39(34)44-38)29-13-7-12-28-27-11-3-6-18-37(27)45-41(28)29;31-24-9-5-8-20-22-15-23-21-14-17(12-13-27(21)33-28(23)16-29(22)34-30(20)24)32-25-10-3-1-6-18(25)19-7-2-4-11-26(19)32;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;;/h1-23H;1-16H;1-7,14-15H;1H4;.
What are the key properties of CID 161494489?
CID 161494489 has a molecular weight of 1330.88 g/mol, XLogP of 23.01, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161494489 is sourced from PubChem (CID 161494489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).