17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene

C26H16BrN — CID 134338046

IUPAC17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
SMILESBrc1cccc2c1ccc1cc3c(cc12)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C26H16BrN/c27-24-11-6-10-19-20(24)14-13-17-15-26-23(16-22(17)19)21-9-4-5-12-25(21)28(26)18-7-2-1-3-8-18/h1-16H
InChIKeyIOVDUISJESZHKY-UHFFFAOYSA-N
MW422.33 g/mol
LogP7.85
Rot. Bonds1

About 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene

17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene (PubChem CID 134338046) has the molecular formula C26H16BrN and a molecular weight of 422.33 g/mol. Its IUPAC name is 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene.

Molecular Properties

Compound Name17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
PubChem CID134338046
Molecular FormulaC26H16BrN
Molecular Weight422.33 g/mol
Exact Mass421.05
IUPAC Name17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
SMILESBrc1cccc2c1ccc1cc3c(cc12)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C26H16BrN/c27-24-11-6-10-19-20(24)14-13-17-15-26-23(16-22(17)19)21-9-4-5-12-25(21)28(26)18-7-2-1-3-8-18/h1-16H
InChIKeyIOVDUISJESZHKY-UHFFFAOYSA-N
XLogP7.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 155465799
2-bromo-3-carbazol-9-yl-9-phenylcarbazole
CID 134598351
16-bromo-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
CID 87411988
7-(4-carbazol-9-ylphenyl)-5-phenanthren-2-ylindolo[2,3-b]carbazole
CID 134168535
2-carbazol-9-yl-9-phenylcarbazole
CID 118335086
11,19-diphenyl-11,15,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 139504800
10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 140808006
1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 170410465
5-(3-carbazol-9-ylphenyl)-11-phenanthren-2-ylindolo[3,2-b]carbazole
CID 134168708
23-phenyl-10-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417795
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CID 59552741
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Frequently Asked Questions

What is the IUPAC name of 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?
The IUPAC name of 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene (CID 134338046) is 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene.
What is the SMILES notation for 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?
The canonical SMILES for 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene is Brc1cccc2c1ccc1cc3c(cc12)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?
The InChIKey is IOVDUISJESZHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrN/c27-24-11-6-10-19-20(24)14-13-17-15-26-23(16-22(17)19)21-9-4-5-12-25(21)28(26)18-7-2-1-3-8-18/h1-16H.
What are the key properties of 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?
17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene has a molecular weight of 422.33 g/mol, XLogP of 7.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene is sourced from PubChem (CID 134338046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).