4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]

C35H21BrN2 — CID 122551805

IUPAC4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C35H21BrN2/c36-24-20-18-22(19-21-24)32-31-33(38-34(37-32)23-10-2-1-3-11-23)27-14-6-9-17-30(27)35(31)28-15-7-4-12-25(28)26-13-5-8-16-29(26)35/h1-21H
InChIKeyFAWZUFQBYAGLAG-UHFFFAOYSA-N
MW549.47 g/mol
LogP8.92
Rot. Bonds2

About 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]

4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine] (PubChem CID 122551805) has the molecular formula C35H21BrN2 and a molecular weight of 549.47 g/mol. Its IUPAC name is 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine].

Molecular Properties

Compound Name4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]
PubChem CID122551805
Molecular FormulaC35H21BrN2
Molecular Weight549.47 g/mol
Exact Mass548.09
IUPAC Name4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C35H21BrN2/c36-24-20-18-22(19-21-24)32-31-33(38-34(37-32)23-10-2-1-3-11-23)27-14-6-9-17-30(27)35(31)28-15-7-4-12-25(28)26-13-5-8-16-29(26)35/h1-21H
InChIKeyFAWZUFQBYAGLAG-UHFFFAOYSA-N
XLogP8.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]?
The IUPAC name of 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine] (CID 122551805) is 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine].
What is the SMILES notation for 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]?
The canonical SMILES for 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine] is Brc1ccc(-c2nc(-c3ccccc3)nc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1.
What is the InChIKey of 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]?
The InChIKey is FAWZUFQBYAGLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21BrN2/c36-24-20-18-22(19-21-24)32-31-33(38-34(37-32)23-10-2-1-3-11-23)27-14-6-9-17-30(27)35(31)28-15-7-4-12-25(28)26-13-5-8-16-29(26)35/h1-21H.
What are the key properties of 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]?
4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine] has a molecular weight of 549.47 g/mol, XLogP of 8.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-bromophenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine] is sourced from PubChem (CID 122551805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).