5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C28H17Br2N — CID 118533012

IUPAC5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1cc(Br)cc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4cccc-3c24)c1
InChIInChI=1S/C28H17Br2N/c29-21-14-20(15-22(30)17-21)19-12-13-24-25-10-4-6-18-7-5-11-26(28(18)25)31(27(24)16-19)23-8-2-1-3-9-23/h1-17H
InChIKeyDRRJBYGHJYGMRE-UHFFFAOYSA-N
MW527.26 g/mol
LogP9.48
Rot. Bonds2

About 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 118533012) has the molecular formula C28H17Br2N and a molecular weight of 527.26 g/mol. Its IUPAC name is 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID118533012
Molecular FormulaC28H17Br2N
Molecular Weight527.26 g/mol
Exact Mass524.97
IUPAC Name5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1cc(Br)cc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4cccc-3c24)c1
InChIInChI=1S/C28H17Br2N/c29-21-14-20(15-22(30)17-21)19-12-13-24-25-10-4-6-18-7-5-11-26(28(18)25)31(27(24)16-19)23-8-2-1-3-9-23/h1-17H
InChIKeyDRRJBYGHJYGMRE-UHFFFAOYSA-N
XLogP9.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.26
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Related Compounds

4-(4-bromophenyl)-8-(4-ethenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;5-(3-bromo-5-phenylphenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;5-(3,5-dibromophenyl)-8-naphthalen-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;5-(3,5-dibromophenyl)-8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 158073571
4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532953
8-(8-bromonaphthalen-1-yl)-5-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 135279846
4-(4-bromophenyl)-8-naphthalen-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532980
CID 174033967
CID 174033967
4-phenyl-N-[4-(14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 129062242
N-(4-naphthalen-2-ylphenyl)-8-phenyl-N-[4-(7-phenylbenzo[g]carbazol-9-yl)phenyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
CID 118532804
8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 135279903
5-(6,7-dihydronaphthalen-2-yl)-14-naphthalen-2-yl-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 122484974
1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
CID 118532807
1-(4-phenylphenyl)benzo[cd]indole-2-thione
CID 630715
1-(4-phenylphenyl)benzo[cd]indol-2-one
CID 629397

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 118533012) is 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is Brc1cc(Br)cc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4cccc-3c24)c1.
What is the InChIKey of 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is DRRJBYGHJYGMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Br2N/c29-21-14-20(15-22(30)17-21)19-12-13-24-25-10-4-6-18-7-5-11-26(28(18)25)31(27(24)16-19)23-8-2-1-3-9-23/h1-17H.
What are the key properties of 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 527.26 g/mol, XLogP of 9.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dibromophenyl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 118533012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).