CID 23590222

C50H31Br2N — CID 23590222

IUPAC—
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C50H31Br2N/c51-32-21-25-34(26-22-32)53(35-27-23-33(52)24-28-35)36-29-30-47-48(31-36)50(43-17-7-3-13-39(43)40-14-4-8-18-44(40)50)46-20-10-9-19-45(46)49(47)41-15-5-1-11-37(41)38-12-2-6-16-42(38)49/h1-31H
InChIKeyZRAAOLMJLKATSJ-UHFFFAOYSA-N
MW805.61 g/mol
LogP13.72
Rot. Bonds3

About CID 23590222

CID 23590222 (PubChem CID 23590222) has the molecular formula C50H31Br2N and a molecular weight of 805.61 g/mol.

Molecular Properties

Compound NameCID 23590222
PubChem CID23590222
Molecular FormulaC50H31Br2N
Molecular Weight805.61 g/mol
Exact Mass803.08
IUPAC Name—
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C50H31Br2N/c51-32-21-25-34(26-22-32)53(35-27-23-33(52)24-28-35)36-29-30-47-48(31-36)50(43-17-7-3-13-39(43)40-14-4-8-18-44(40)50)46-20-10-9-19-45(46)49(47)41-15-5-1-11-37(41)38-12-2-6-16-42(38)49/h1-31H
InChIKeyZRAAOLMJLKATSJ-UHFFFAOYSA-N
XLogP13.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.61
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-bromophenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 126702741
N-[4-(4-bromophenyl)phenyl]-N-naphthalen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 121383399
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
3-N,3-N,3-N',3-N'-tetrakis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3,3'-diamine
CID 167236339
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
5-N',5-N',14-N',14-N'-tetraphenylspiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene]-5',14'-diamine
CID 102322828
N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2'-amine
CID 121423944
5-bromo-1-N,3-N-bis(9,9-diphenylfluoren-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 88867924
2-bromo-10,10-diphenylspiro[anthracene-9,9'-fluorene]
CID 142567718
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 166663853
2-(4-bromophenyl)-9,9'-spirobi[fluorene];1-phenyl-4-[(4-phenylphenyl)methyl]benzene;4-phenyl-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 161198926

Frequently Asked Questions

What is the IUPAC name of CID 23590222?
The IUPAC name of CID 23590222 (CID 23590222) is not available.
What is the SMILES notation for CID 23590222?
The canonical SMILES for CID 23590222 is Brc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of CID 23590222?
The InChIKey is ZRAAOLMJLKATSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31Br2N/c51-32-21-25-34(26-22-32)53(35-27-23-33(52)24-28-35)36-29-30-47-48(31-36)50(43-17-7-3-13-39(43)40-14-4-8-18-44(40)50)46-20-10-9-19-45(46)49(47)41-15-5-1-11-37(41)38-12-2-6-16-42(38)49/h1-31H.
What are the key properties of CID 23590222?
CID 23590222 has a molecular weight of 805.61 g/mol, XLogP of 13.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23590222 is sourced from PubChem (CID 23590222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).