4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C23H14Br2N2 — CID 58516855

IUPAC4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESBrc1ccc2c(n1)-c1nc(Br)ccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H14Br2N2/c24-19-13-11-17-21(26-19)22-18(12-14-20(25)27-22)23(17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H
InChIKeyNSZMAQNUIYWRCF-UHFFFAOYSA-N
MW478.19 g/mol
LogP6.36
Rot. Bonds2

About 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58516855) has the molecular formula C23H14Br2N2 and a molecular weight of 478.19 g/mol. Its IUPAC name is 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58516855
Molecular FormulaC23H14Br2N2
Molecular Weight478.19 g/mol
Exact Mass475.95
IUPAC Name4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESBrc1ccc2c(n1)-c1nc(Br)ccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H14Br2N2/c24-19-13-11-17-21(26-19)22-18(12-14-20(25)27-22)23(17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H
InChIKeyNSZMAQNUIYWRCF-UHFFFAOYSA-N
XLogP6.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.19
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

10-bromo-7,7-diphenylbenzo[a]phenalene
CID 118532999
2-bromo-10,10-diphenylspiro[anthracene-9,9'-fluorene]
CID 142567718
4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile
CID 158635598
7-(3-bromophenyl)-7-phenylbenzo[a]phenalene
CID 134352385
21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124443
9,9-diphenylfluorene;methane
CID 145140147
9,9-diphenylfluorene;methane
CID 145331804
9-bromo-4-fluoro-7,7-diphenylbenzo[c]fluorene
CID 140964009
8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58516933
2-(9,9-diphenylfluoren-3-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 149082665
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155765178
4-(9-phenylfluoren-9-yl)pyridine
CID 130393979

Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58516855) is 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Brc1ccc2c(n1)-c1nc(Br)ccc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is NSZMAQNUIYWRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2N2/c24-19-13-11-17-21(26-19)22-18(12-14-20(25)27-22)23(17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 478.19 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58516855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).