CID 23590221

C50H29Br2N — CID 23590221

IUPAC—
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C50H29Br2N/c51-30-21-25-47-37(27-30)38-28-31(52)22-26-48(38)53(47)32-23-24-45-46(29-32)50(41-17-7-3-13-35(41)36-14-4-8-18-42(36)50)44-20-10-9-19-43(44)49(45)39-15-5-1-11-33(39)34-12-2-6-16-40(34)49/h1-29H
InChIKeyVPYCFXUWWLRLKG-UHFFFAOYSA-N
MW803.60 g/mol
LogP13.35
Rot. Bonds1

About CID 23590221

CID 23590221 (PubChem CID 23590221) has the molecular formula C50H29Br2N and a molecular weight of 803.60 g/mol.

Molecular Properties

Compound NameCID 23590221
PubChem CID23590221
Molecular FormulaC50H29Br2N
Molecular Weight803.60 g/mol
Exact Mass801.07
IUPAC Name—
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C50H29Br2N/c51-30-21-25-47-37(27-30)38-28-31(52)22-26-48(38)53(47)32-23-24-45-46(29-32)50(41-17-7-3-13-35(41)36-14-4-8-18-42(36)50)44-20-10-9-19-43(44)49(45)39-15-5-1-11-33(39)34-12-2-6-16-40(34)49/h1-29H
InChIKeyVPYCFXUWWLRLKG-UHFFFAOYSA-N
XLogP13.35
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.60
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of CID 23590221?
The IUPAC name of CID 23590221 (CID 23590221) is not available.
What is the SMILES notation for CID 23590221?
The canonical SMILES for CID 23590221 is Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of CID 23590221?
The InChIKey is VPYCFXUWWLRLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29Br2N/c51-30-21-25-47-37(27-30)38-28-31(52)22-26-48(38)53(47)32-23-24-45-46(29-32)50(41-17-7-3-13-35(41)36-14-4-8-18-42(36)50)44-20-10-9-19-43(44)49(45)39-15-5-1-11-33(39)34-12-2-6-16-40(34)49/h1-29H.
What are the key properties of CID 23590221?
CID 23590221 has a molecular weight of 803.60 g/mol, XLogP of 13.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23590221 is sourced from PubChem (CID 23590221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).