3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C70H48BBrN2O2 — CID 162038952

IUPAC3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine
SMILESNc1cc2c(cc1-c1ccc3ccccc3c1)-c1ccccc1C21c2ccccc2-c2ccccc21.Nc1cc2c(cc1Br)-c1ccccc1C21c2ccccc2-c2ccccc21.OB(O)c1ccc2ccccc2c1
InChIInChI=1S/C35H23N.C25H16BrN.C10H9BO2/c36-34-21-33-29(20-28(34)24-18-17-22-9-1-2-10-23(22)19-24)27-13-5-8-16-32(27)35(33)30-14-6-3-11-25(30)26-12-4-7-15-31(26)35;26-23-13-18-17-9-3-6-12-21(17)25(22(18)14-24(23)27)19-10-4-1-7-15(19)16-8-2-5-11-20(16)25;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-21H,36H2;1-14H,27H2;1-7,12-13H
InChIKeyYXAABRDUDUIKRP-UHFFFAOYSA-N
MW1039.88 g/mol
LogP15.33
Rot. Bonds2

About 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 162038952) has the molecular formula C70H48BBrN2O2 and a molecular weight of 1039.88 g/mol. Its IUPAC name is 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

Compound Name3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine
PubChem CID162038952
Molecular FormulaC70H48BBrN2O2
Molecular Weight1039.88 g/mol
Exact Mass1038.30
IUPAC Name3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine
SMILESNc1cc2c(cc1-c1ccc3ccccc3c1)-c1ccccc1C21c2ccccc2-c2ccccc21.Nc1cc2c(cc1Br)-c1ccccc1C21c2ccccc2-c2ccccc21.OB(O)c1ccc2ccccc2c1
InChIInChI=1S/C35H23N.C25H16BrN.C10H9BO2/c36-34-21-33-29(20-28(34)24-18-17-22-9-1-2-10-23(22)19-24)27-13-5-8-16-32(27)35(33)30-14-6-3-11-25(30)26-12-4-7-15-31(26)35;26-23-13-18-17-9-3-6-12-21(17)25(22(18)14-24(23)27)19-10-4-1-7-15(19)16-8-2-5-11-20(16)25;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-21H,36H2;1-14H,27H2;1-7,12-13H
InChIKeyYXAABRDUDUIKRP-UHFFFAOYSA-N
XLogP15.33
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.88
LogP ≤ 515.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2'-borono-9,9'-spirobi[fluorene]-2-yl)boronic acid
CID 121230960
1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid
CID 161047613
3'-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 156902667
spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid
CID 140780247
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700
7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962634
2,9,9-trinaphthalen-2-ylfluorene
CID 144772576
14',21'-dinaphthalen-2-ylspiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]
CID 58175305
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185
2-[3-(2-naphthalen-2-yl-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 137413712
N-[4-(4-bromophenyl)phenyl]-N-naphthalen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 121383399
5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine
CID 159597816

Frequently Asked Questions

What is the IUPAC name of 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine?
The IUPAC name of 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 162038952) is 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine.
What is the SMILES notation for 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine?
The canonical SMILES for 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine is Nc1cc2c(cc1-c1ccc3ccccc3c1)-c1ccccc1C21c2ccccc2-c2ccccc21.Nc1cc2c(cc1Br)-c1ccccc1C21c2ccccc2-c2ccccc21.OB(O)c1ccc2ccccc2c1.
What is the InChIKey of 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine?
The InChIKey is YXAABRDUDUIKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N.C25H16BrN.C10H9BO2/c36-34-21-33-29(20-28(34)24-18-17-22-9-1-2-10-23(22)19-24)27-13-5-8-16-32(27)35(33)30-14-6-3-11-25(30)26-12-4-7-15-31(26)35;26-23-13-18-17-9-3-6-12-21(17)25(22(18)14-24(23)27)19-10-4-1-7-15(19)16-8-2-5-11-20(16)25;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-21H,36H2;1-14H,27H2;1-7,12-13H.
What are the key properties of 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine?
3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 1039.88 g/mol, XLogP of 15.33, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 162038952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).