13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

C25H14BrN — CID 12908002

IUPAC13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESBrc1c2ccccc2c2c3c(nc(-c4ccccc4)cc13)-c1ccccc1-2
InChIInChI=1S/C25H14BrN/c26-24-18-12-6-4-10-16(18)22-17-11-5-7-13-19(17)25-23(22)20(24)14-21(27-25)15-8-2-1-3-9-15/h1-14H
InChIKeyCYCPOYQQDGCBRY-UHFFFAOYSA-N
MW408.30 g/mol
LogP7.46
Rot. Bonds1

About 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 12908002) has the molecular formula C25H14BrN and a molecular weight of 408.30 g/mol. Its IUPAC name is 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
PubChem CID12908002
Molecular FormulaC25H14BrN
Molecular Weight408.30 g/mol
Exact Mass407.03
IUPAC Name13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESBrc1c2ccccc2c2c3c(nc(-c4ccccc4)cc13)-c1ccccc1-2
InChIInChI=1S/C25H14BrN/c26-24-18-12-6-4-10-16(18)22-17-11-5-7-13-19(17)25-23(22)20(24)14-21(27-25)15-8-2-1-3-9-15/h1-14H
InChIKeyCYCPOYQQDGCBRY-UHFFFAOYSA-N
XLogP7.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene with MolForge

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Related Compounds

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4-Bromo-9-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline
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CID 141658497
8-(4-Bromophenyl)-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 141658498
8-(4-Bromonaphthalen-1-yl)-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 141658500
10-Bromo-8-(4-bromophenyl)-6-(trifluoromethyl)benzo[k]phenanthridine
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CID 1937876
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CID 1933487

Frequently Asked Questions

What is the IUPAC name of 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene (CID 12908002) is 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene is Brc1c2ccccc2c2c3c(nc(-c4ccccc4)cc13)-c1ccccc1-2.
What is the InChIKey of 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is CYCPOYQQDGCBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrN/c26-24-18-12-6-4-10-16(18)22-17-11-5-7-13-19(17)25-23(22)20(24)14-21(27-25)15-8-2-1-3-9-15/h1-14H.
What are the key properties of 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 408.30 g/mol, XLogP of 7.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-10-phenyl-9-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 12908002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).