5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine

C43H29BrN2O2 — CID 175739418

IUPAC5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESBrc1ccc2c(c1)Oc1cc(Oc3cc(Nc4ccccc4)cc(Nc4ccccc4)c3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C43H29BrN2O2/c44-28-19-21-39-41(23-28)48-42-27-33(20-22-40(42)43(39)37-17-9-7-15-35(37)36-16-8-10-18-38(36)43)47-34-25-31(45-29-11-3-1-4-12-29)24-32(26-34)46-30-13-5-2-6-14-30/h1-27,45-46H
InChIKeyZSFFSUNQWDVRQQ-UHFFFAOYSA-N
MW685.62 g/mol
LogP12.20
Rot. Bonds6

About 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine

5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 175739418) has the molecular formula C43H29BrN2O2 and a molecular weight of 685.62 g/mol. Its IUPAC name is 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID175739418
Molecular FormulaC43H29BrN2O2
Molecular Weight685.62 g/mol
Exact Mass684.14
IUPAC Name5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESBrc1ccc2c(c1)Oc1cc(Oc3cc(Nc4ccccc4)cc(Nc4ccccc4)c3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C43H29BrN2O2/c44-28-19-21-39-41(23-28)48-42-27-33(20-22-40(42)43(39)37-17-9-7-15-35(37)36-16-8-10-18-38(36)43)47-34-25-31(45-29-11-3-1-4-12-29)24-32(26-34)46-30-13-5-2-6-14-30/h1-27,45-46H
InChIKeyZSFFSUNQWDVRQQ-UHFFFAOYSA-N
XLogP12.20
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.62
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3'-bromo-6'-chlorospiro[fluorene-9,9'-xanthene]
CID 148559935
2-bromo-9,9'-spirobi[fluorene];1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 162199805
3',6'-dibromospiro[benzo[c]fluorene-7,9'-xanthene]
CID 164550694
N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 150606722
2',7'-dibromo-9,9'-spirobi[fluorene]
CID 15544767
2-bromo-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170180907
N-(4-bromophenyl)-4-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 58202632
9,9-bis(6-methoxynaphthalen-2-yl)fluorene;9,9-bis(4-methoxyphenyl)fluorene;3',6'-dimethoxyspiro[fluorene-9,9'-xanthene]
CID 158360359
2-bromo-10,10-diphenylspiro[anthracene-9,9'-fluorene]
CID 142567718
2-(6-bromonaphthalen-2-yl)-3-chlorospiro[fluorene-9,9'-xanthene]
CID 168854083
N-phenyl-3-(9,9'-spirobi[fluorene]-3-yl)aniline
CID 166714648
2-(3,4-dimethylphenoxy)-7-[3-[[5-[6'-(3,4-dimethylphenoxy)spiro[fluorene-9,9'-xanthene]-3'-yl]oxy-2-methylphenyl]methyl]-4-methylphenoxy]fluoren-9-one
CID 155365779

Frequently Asked Questions

What is the IUPAC name of 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine (CID 175739418) is 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine is Brc1ccc2c(c1)Oc1cc(Oc3cc(Nc4ccccc4)cc(Nc4ccccc4)c3)ccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is ZSFFSUNQWDVRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BrN2O2/c44-28-19-21-39-41(23-28)48-42-27-33(20-22-40(42)43(39)37-17-9-7-15-35(37)36-16-8-10-18-38(36)43)47-34-25-31(45-29-11-3-1-4-12-29)24-32(26-34)46-30-13-5-2-6-14-30/h1-27,45-46H.
What are the key properties of 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine?
5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 685.62 g/mol, XLogP of 12.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6'-bromospiro[fluorene-9,9'-xanthene]-3'-yl)oxy-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 175739418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).