CID 165056535

C76H48BClF37IN5O2 — CID 165056535

IUPAC—
SMILESClc1cccc2c1oc1cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c3ccccc3c12.F.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.I.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4oc5c(-n6c7ccccc7c7ccccc76)cccc5c4c4ccccc34)n2)cc1
InChIInChI=1S/C44H27N3O.C32H19ClN2O.B.18F2.FH.HI/c1-3-14-28(15-4-1)36-27-37(29-16-5-2-6-17-29)46-44(45-36)35-26-41-42(33-21-8-7-18-30(33)35)34-22-13-25-40(43(34)48-41)47-38-23-11-9-19-31(38)32-20-10-12-24-39(32)47;33-26-17-9-16-24-30-23-15-8-7-14-22(23)25(18-29(30)36-31(24)26)32-34-27(20-10-3-1-4-11-20)19-28(35-32)21-12-5-2-6-13-21;;18*1-2;;/h1-27H;1-19H;;;;;;;;;;;;;;;;;;;;2*1H
InChIKeyANCXKJYECOWOOG-UHFFFAOYSA-N
MW1939.35 g/mol
LogP36.33
Rot. Bonds7

About CID 165056535

CID 165056535 (PubChem CID 165056535) has the molecular formula C76H48BClF37IN5O2 and a molecular weight of 1939.35 g/mol.

Molecular Properties

Compound NameCID 165056535
PubChem CID165056535
Molecular FormulaC76H48BClF37IN5O2
Molecular Weight1939.35 g/mol
Exact Mass1938.20
IUPAC Name—
SMILESClc1cccc2c1oc1cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c3ccccc3c12.F.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.I.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4oc5c(-n6c7ccccc7c7ccccc76)cccc5c4c4ccccc34)n2)cc1
InChIInChI=1S/C44H27N3O.C32H19ClN2O.B.18F2.FH.HI/c1-3-14-28(15-4-1)36-27-37(29-16-5-2-6-17-29)46-44(45-36)35-26-41-42(33-21-8-7-18-30(33)35)34-22-13-25-40(43(34)48-41)47-38-23-11-9-19-31(38)32-20-10-12-24-39(32)47;33-26-17-9-16-24-30-23-15-8-7-14-22(23)25(18-29(30)36-31(24)26)32-34-27(20-10-3-1-4-11-20)19-28(35-32)21-12-5-2-6-13-21;;18*1-2;;/h1-27H;1-19H;;;;;;;;;;;;;;;;;;;;2*1H
InChIKeyANCXKJYECOWOOG-UHFFFAOYSA-N
XLogP36.33
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001939.35
LogP ≤ 536.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[6-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole
CID 164707544
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-5-phenylindolo[3,2-c]carbazole
CID 164707749
9-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole
CID 164707515
9-dibenzofuran-4-yl-4-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556110
9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole
CID 164707562
9-[9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)dibenzofuran-4-yl]-3,6-diphenylcarbazole
CID 146337911
9-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 153287600
9-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenylcarbazole
CID 170106292
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 146491297
12-dibenzofuran-4-yl-11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[2,3-a]carbazole
CID 121385253
12-dibenzofuran-4-yl-11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385260
9-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]carbazole
CID 176773398

Frequently Asked Questions

What is the IUPAC name of CID 165056535?
The IUPAC name of CID 165056535 (CID 165056535) is not available.
What is the SMILES notation for CID 165056535?
The canonical SMILES for CID 165056535 is Clc1cccc2c1oc1cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c3ccccc3c12.F.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.I.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4oc5c(-n6c7ccccc7c7ccccc76)cccc5c4c4ccccc34)n2)cc1.
What is the InChIKey of CID 165056535?
The InChIKey is ANCXKJYECOWOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O.C32H19ClN2O.B.18F2.FH.HI/c1-3-14-28(15-4-1)36-27-37(29-16-5-2-6-17-29)46-44(45-36)35-26-41-42(33-21-8-7-18-30(33)35)34-22-13-25-40(43(34)48-41)47-38-23-11-9-19-31(38)32-20-10-12-24-39(32)47;33-26-17-9-16-24-30-23-15-8-7-14-22(23)25(18-29(30)36-31(24)26)32-34-27(20-10-3-1-4-11-20)19-28(35-32)21-12-5-2-6-13-21;;18*1-2;;/h1-27H;1-19H;;;;;;;;;;;;;;;;;;;;2*1H.
What are the key properties of CID 165056535?
CID 165056535 has a molecular weight of 1939.35 g/mol, XLogP of 36.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165056535 is sourced from PubChem (CID 165056535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).