10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene

C29H16BrN — CID 163741224

IUPAC10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
SMILESBrc1ccc(-c2nc3ccccc3c3c2cc2ccc4cccc5ccc3c2c45)cc1
InChIInChI=1S/C29H16BrN/c30-21-13-10-19(11-14-21)29-24-16-20-9-8-17-4-3-5-18-12-15-23(27(20)26(17)18)28(24)22-6-1-2-7-25(22)31-29/h1-16H
InChIKeyLHXHOIGHEIBHCW-UHFFFAOYSA-N
MW458.36 g/mol
LogP8.71
Rot. Bonds1

About 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene

10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene (PubChem CID 163741224) has the molecular formula C29H16BrN and a molecular weight of 458.36 g/mol. Its IUPAC name is 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
PubChem CID163741224
Molecular FormulaC29H16BrN
Molecular Weight458.36 g/mol
Exact Mass457.05
IUPAC Name10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
SMILESBrc1ccc(-c2nc3ccccc3c3c2cc2ccc4cccc5ccc3c2c45)cc1
InChIInChI=1S/C29H16BrN/c30-21-13-10-19(11-14-21)29-24-16-20-9-8-17-4-3-5-18-12-15-23(27(20)26(17)18)28(24)22-6-1-2-7-25(22)31-29/h1-16H
InChIKeyLHXHOIGHEIBHCW-UHFFFAOYSA-N
XLogP8.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene with MolForge

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Related Compounds

[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane
CID 164784215
6-(4-bromophenyl)quinolino[2,3-c]quinoline
CID 122472002
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176197
14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155632538
[4-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]phenyl]-triphenylsilane
CID 140759791
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
CID 154591772
2-(4-bromophenyl)-4-phenylquinazoline
CID 11325886
22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 102575724
[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane
CID 165057159

Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene (CID 163741224) is 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene is Brc1ccc(-c2nc3ccccc3c3c2cc2ccc4cccc5ccc3c2c45)cc1.
What is the InChIKey of 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?
The InChIKey is LHXHOIGHEIBHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16BrN/c30-21-13-10-19(11-14-21)29-24-16-20-9-8-17-4-3-5-18-12-15-23(27(20)26(17)18)28(24)22-6-1-2-7-25(22)31-29/h1-16H.
What are the key properties of 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene?
10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene has a molecular weight of 458.36 g/mol, XLogP of 8.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 163741224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).